Citations
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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.
267 Citations (199 used)
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USED (definite) D. Varshney, S. Shriya, M. Varshney, N. Singh, and R. Khenata, “Elastic and thermodynamical properties of cubic (3C) silicon carbide under high pressure and high temperature,” Journal of Theoretical and Applied Physics. 2015. link Times cited: 27 USED (high confidence) E. M. Nordhagen, H. A. Sveinsson, and A. Malthe‐Sørenssen, “Diffusion-Driven Frictional Aging in Silicon Carbide,” Tribology Letters. 2023. link Times cited: 1 USED (high confidence) A. Fiorentino, P. Pegolo, and S. Baroni, “Hydrodynamic finite-size scaling of the thermal conductivity in glasses,” npj Computational Materials. 2023. link Times cited: 4 USED (high confidence) L. Barbisan, A. Sarikov, A. Marzegalli, F. Montalenti, and L. Miglio, “Nature and Shape of Stacking Faults in 3C‐SiC by Molecular Dynamics Simulations,” physica status solidi (b). 2021. link Times cited: 4 Abstract: Classical molecular dynamics simulations are used to investi… read moreAbstract: Classical molecular dynamics simulations are used to investigate the 3D evolution of stacking faults (SFs), including the partial dislocation (PD) loops enclosing them, during growth of 3C‐SiC layers on Si(001). It is shown that the evolution of single PD loops releasing tensile strain during the initial carbonization stage, commonly preceding 3C‐SiC deposition, leads to the formation of experimentally observed V‐ or Δ‐shaped SFs, the key role being played by the differences in the mobilities between Si‐ and C‐terminated PD segments. Nucleation in the adjacent planes of PD loops takes place at later stage of 3C‐SiC deposition, when slightly compressive‐strain conditions are present. It is shown that such a process very efficiently decreases the elastic energy of the 3C‐SiC crystal. The maximum energy decrease is obtained via the formation of triple SFs with common boundaries made up by PD loops yielding a zero total Burgers vector. Obtained results explain the experimentally observed relative abundance of compact microtwin regions in 3C‐SiC layers as compared with the other SF‐related defects. read less USED (high confidence) A. Sarikov et al., “Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations,” CrystEngComm. 2021. link Times cited: 3 Abstract: In this work, the annihilation mechanism of stacking faults … read moreAbstract: In this work, the annihilation mechanism of stacking faults (SFs) in epitaxial 3C-SiC layers grown on Si(001) substrates is studied by molecular dynamics (MD) simulations. The evolution of SFs located in the crossing (11) and (11) glide planes is considered. This evolution is determined by the interaction of 30° leading partial dislocations (PDs) limiting the stacking faults under the slightly compressive (∼0.45%) strain condition during the 3C-SiC layer growth. It is characterized in key terms: the distance between the PDs and the mutual orientation of their Burgers vectors. Two SF annihilation scenarios are revealed. In the first scenario, two PDs with opposite screw components of Burgers vectors, leading the SFs located in the (11) and (11) planes, are close enough (∼15 nm or less) and attract each other. As a result, the propagation of both SFs is suppressed via the formation of a Lomer–Cottrell lock at their intersection. In the second scenario, two PDs are far away one from the other (beyond ∼15 nm) and do not interact, or they repulse each other having equal screw components of their Burgers vectors. In this case, the propagation of only one of the SFs is suppressed. Obtained results explain the mechanism of SF annihilation and formation of SF intersection patterns experimentally observed by TEM investigations. They will provide important implications for the elaboration of advanced methods for the reduction of SF concentrations in epitaxial 3C-SiC layers on Si substrates. read less USED (high confidence) S. Fan, X. Li, R. Fan, and Y. Lu, “Compressive elastic behavior of single-crystalline 4H-silicon carbide (SiC) nanopillars,” Science China Technological Sciences. 2020. link Times cited: 2 USED (high confidence) S. Fan, X. Li, R. Fan, and Y. Lu, “Compressive elastic behavior of single-crystalline 4H-silicon carbide (SiC) nanopillars,” Science China Technological Sciences. 2020. link Times cited: 0 USED (high confidence) M. S. Islam et al., “Molecular dynamics study of thermal transport in single-layer silicon carbide nanoribbons,” AIP Advances. 2020. link Times cited: 17 Abstract: Aiming to solve the heat dissipation problem of next generat… read moreAbstract: Aiming to solve the heat dissipation problem of next generation energy-efficient nanoelectronics, we have explored the thermal transport behavior of monolayer silicon carbide nanoribbons (SiCNRs) using equilibrium molecular dynamics simulation based on Green-Kubo formalism. Our comprehensive analysis includes the calculation of thermal conductivity both for armchair and zigzag edged SiCNRs as a function of temperature, ribbon width, and length. At a temperature of 300 K, the thermal conductivity of 10 nm × 3 nm SiCNRs is found to be 23.92 ± 4.01 W/m K and 26.26 ± 4.18 W/m K for the armchair and zigzag direction, respectively. With the increase in temperature and length, a decreasing behavior of the thermal conductivity is observed for both directions of the SiCNRs, while the thermal conductivity increases with the increase in the ribbon width. Besides, to explain the size-dependent thermal transport phenomena, the acoustic phonon density of states is calculated using velocity autocorrelation of atoms. The variation of different low-frequency phonon modes validates the explored thermal conductivity at varying widths and lengths. These results would provide insight into and inspiration to design next-generation nanoelectronics with enhanced thermal efficiency using novel SiCNRs.Aiming to solve the heat dissipation problem of next generation energy-efficient nanoelectronics, we have explored the thermal transport behavior of monolayer silicon carbide nanoribbons (SiCNRs) using equilibrium molecular dynamics simulation based on Green-Kubo formalism. Our comprehensive analysis includes the calculation of thermal conductivity both for armchair and zigzag edged SiCNRs as a function of temperature, ribbon width, and length. At a temperature of 300 K, the thermal conductivity of 10 nm × 3 nm SiCNRs is found to be 23.92 ± 4.01 W/m K and 26.26 ± 4.18 W/m K for the armchair and zigzag direction, respectively. With the increase in temperature and length, a decreasing behavior of the thermal conductivity is observed for both directions of the SiCNRs, while the thermal conductivity increases with the increase in the ribbon width. Besides, to explain the size-dependent thermal transport phenomena, the acoustic phonon density of states is calculated using velocity autocorrelation of atoms. The... read less USED (high confidence) W. Zhao, H. Hong, and H. Wang, “Mechanism of Unstable Material Removal Modes in Micro Cutting of Silicon Carbide,” Micromachines. 2019. link Times cited: 4 Abstract: This study conducts large-scale molecular dynamics (MD) simu… read moreAbstract: This study conducts large-scale molecular dynamics (MD) simulations of micro cutting of single crystal 6H silicon carbide (SiC) with up to 19 million atoms to investigate the mechanism of unstable material removal modes within the transitional range of undeformed chip thickness in which either brittle or ductile mode of cutting might occur. Under this transitional range, cracks are always formed in the cutting zone, but the stress states cannot guarantee their propagation. The cutting mode is brittle when the cracks can propagate and otherwise ductile mode cutting happens. Plunge cutting experiment is conducted to produce a taper groove on a 6H SiC wafer. There is a transitional zone between the brittle-cut and ductile-cut regions, which has a mostly smooth surface with a few brittle craters on it. This study contributes to the understanding of the detailed process of brittle-ductile cutting mode transition (BDCMT) as it shows that a transitional range can occur even for single crystals without internal defects and provides guidance for the determination of tcritical from taper grooves made by various techniques, e.g., to adopt larger tcritical around the end of the transitional range to increase machining efficiency for grinding or turning as long as the cracks do not extend below the machined surface. read less USED (high confidence) S. Chavoshi, M. Tschopp, and P. S. Branicio, “Transition of deformation mechanisms in nanotwinned single crystalline SiC,” Philosophical Magazine. 2019. link Times cited: 3 Abstract: ABSTRACT The ability to experimentally synthesise ceramic ma… read moreAbstract: ABSTRACT The ability to experimentally synthesise ceramic materials to incorporate nanotwinned microstructures can drastically affect the underlying deformation mechanisms and mechanics through the complex interaction between stress state, crystallographic orientation, and twin orientation. In this study, molecular dynamics simulations are used to examine the transition in deformation mechanisms and mechanical responses of nanotwinned zinc-blende SiC ceramics subjected to different stress states (uniaxial compressive, uniaxial tensile, and shear deformation) by employing various twin spacings and loading/crystallographic orientations in nanotwinned structures, as compared to their single crystal counterparts. The simulation results show that different combinations of stress states and crystal/twin orientation, and twin spacing trigger different deformation mechanisms: (i) shear localised deformation and shear-induced fracture, preceded by point defect formation and dislocation slip, in the vicinity of the twin lamellae, shear band formation, and dislocation (emission) avalanche; (ii) cleavage and fracture without dislocation plasticity, weakening the nanotwinned ceramics compared to their twin-free counterpart; (iii) severe localised deformation, generating a unique zigzag microstructure between twins without any structural phase transformations or amorphisation, and (iv) atomic disordering localised in the vicinity of coherent twin boundaries, triggering dislocation nucleation and low shearability compared to twin-free systems. read less USED (high confidence) Z. Liu et al., “Mechanical behavior of InP twinning superlattice nanowires.,” Nano letters. 2019. link Times cited: 19 Abstract: Taper-free InP twinning superlattice (TSL) nanowires with an… read moreAbstract: Taper-free InP twinning superlattice (TSL) nanowires with an average twin spacing of ~ 13 nm were grown along the zinc-blende close-packed [111] direction using metalorganic vapor phase epitaxy. The mechanical properties and fracture mechanisms of individual InP TSL nanowires in tension were ascertained by means of in situ uniaxial tensile tests in a transmission electron microscope. The elastic modulus, failure strain and tensile strength along the [111] were determined. No evidence of inelastic deformation mechanisms was found before fracture, that took place in a brittle manner along the twin boundary. The experimental results were supported by molecular dynamics simulations of the tensile deformation of the nanowires, which also showed that the fracture of twinned nanowires occurred in the absence of inelastic deformation mechanisms by the propagation of a crack from the nanowire surface along the twin boundary. read less USED (high confidence) A. Samanta and I. Grinberg, “Investigation of Si/3C-SiC interface properties using classical molecular dynamics,” Journal of Applied Physics. 2018. link Times cited: 5 Abstract: Molecular dynamics simulations were carried out for differen… read moreAbstract: Molecular dynamics simulations were carried out for different structural models of the Si/3C-SiC interface using the Tersoff SiC potential that can model both Si and SiC. We find that the bonding at the Si/3C-SiC interface has a strong effect on the crystallization of the Si phase and that a degree of intermixing is present between the two materials with some C atoms migrating from the 3C-SiC (hereinafter referred to as SiC) into the Si region. The degree of intermixing is likely to exhibit a strong dependence on the temperature and most likely also increases with time, which would lead to changes in the Si/SiC interface during the life of the Si/SiC composite. The inter-mixing also creates disorder and defects of threefold and fivefold bonded atoms in the vicinity of the interfaces. In particular, {111} 1 2 ⟨ 110 ⟩ misfit dislocations were formed at all three types of interfaces [(100), (110), and (111)] in order to relieve the local stress due to lattice mismatch. Additionally, the Si(110)/SiC(110) and Si(111)/SiC(111) interfaces prepared at higher temperatures show the formation of the {111} 1 6 ⟨ 112 ⟩ partial dislocation which arises due to intrinsic stacking faults. We find that the bonding at the crystalline(c) c-Si/SiC interface is weaker than that in bulk crystalline Si, whereas bonding at the amorphous(a)-Si/SiC interface is stronger than that in amorphous Si. Therefore, the rupture in the yield stress occurs at the vicinity of the Si/SiC interface and in the Si region for the a-Si/SiC systems, respectively. Finally, for both bulk and Si/SiC interface systems, a strong variation of the yield strength with temperature was observed.Molecular dynamics simulations were carried out for different structural models of the Si/3C-SiC interface using the Tersoff SiC potential that can model both Si and SiC. We find that the bonding at the Si/3C-SiC interface has a strong effect on the crystallization of the Si phase and that a degree of intermixing is present between the two materials with some C atoms migrating from the 3C-SiC (hereinafter referred to as SiC) into the Si region. The degree of intermixing is likely to exhibit a strong dependence on the temperature and most likely also increases with time, which would lead to changes in the Si/SiC interface during the life of the Si/SiC composite. The inter-mixing also creates disorder and defects of threefold and fivefold bonded atoms in the vicinity of the interfaces. In particular, {111} 1 2 ⟨ 110 ⟩ misfit dislocations were formed at all three types of interfaces [(100), (110), and (111)] in order to relieve the local stress due to lattice mismatch. Additionally, the Si(110)/SiC(110) a... read less USED (high confidence) S. Chavoshi and S. Xu, “Twinning effects in the single/nanocrystalline cubic silicon carbide subjected to nanoindentation loading,” Materialia. 2018. link Times cited: 9 USED (high confidence) S. Chavoshi and S. Xu, “Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals,” Journal of Applied Physics. 2018. link Times cited: 8 Abstract: Encompassing nanoscale thin twins in metals induces diverse … read moreAbstract: Encompassing nanoscale thin twins in metals induces diverse influences, either strengthening triggered by the lattice dislocation blockage effects or softening prompted by dislocation emission from coherent twin boundary (CTB)/grain boundary (GB) intersections as well as CTB migration; yet the deformation mechanism remains poorly understood in ceramic nanostructures possessing covalent bonds. Here, we report the results of uniaxial compressive and tensile stress loading of twin-free and nanotwinned nanocrystalline cubic silicon carbide (3C-SiC) ceramic attained by large-scale molecular dynamics simulations. We find a strong and unique tension-compression asymmetry in strength of nanocrystalline ceramics, much higher than that of metals. We demystify that strength and ductility behaviour do not correlate simply with the amount of dislocation density, voids, intergranular disordered phase, and total strain energy; instead, it arises from a complex interplay of the aforementioned features and structural characteristics, e.g., GB and triple junction area distribution along/normal to the direction of straining as well as the capability of strain accommodation by the GBs and CTBs, with the dominant role of the structural characteristics in nanotwinned samples. Our results also reveal that primarily intergranular crack propagation and fracture along the GBs transpires, and not along the CTBs, resulting from the high energy of the GBs. However, a high density of nanoscale twins in the 3C-SiC nanocrystals could give rise to the alternation of the crack path from intergranular to intragranular type induced by shear, which brings about the glide of Shockley partials along the CTBs and subsequent formation of CTB steps and twin plane migration.Encompassing nanoscale thin twins in metals induces diverse influences, either strengthening triggered by the lattice dislocation blockage effects or softening prompted by dislocation emission from coherent twin boundary (CTB)/grain boundary (GB) intersections as well as CTB migration; yet the deformation mechanism remains poorly understood in ceramic nanostructures possessing covalent bonds. Here, we report the results of uniaxial compressive and tensile stress loading of twin-free and nanotwinned nanocrystalline cubic silicon carbide (3C-SiC) ceramic attained by large-scale molecular dynamics simulations. We find a strong and unique tension-compression asymmetry in strength of nanocrystalline ceramics, much higher than that of metals. We demystify that strength and ductility behaviour do not correlate simply with the amount of dislocation density, voids, intergranular disordered phase, and total strain energy; instead, it arises from a complex interplay of the aforementioned features and structural char... read less USED (high confidence) P. S. Branicio, J. Zhang, J. Rino, A. Nakano, R. Kalia, and P. Vashishta, “Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics,” Journal of Applied Physics. 2018. link Times cited: 24 Abstract: The dynamic behavior of mono- and nanocrystalline SiC cerami… read moreAbstract: The dynamic behavior of mono- and nanocrystalline SiC ceramics under plane shock loading is revealed using molecular-dynamics simulations. The generation of shock-induced elastic compression, plastic deformation, and structural phase transformation is characterized at different crystallographic directions as well as on a 5-nm grain size nanostructure at 10 K and 300 K. Shock profiles are calculated in a wide range of particle velocities 0.1–6.0 km/s. The predicted Hugoniot agree well with experimental data. Results indicate the generation of elastic waves for particle velocities below 0.8–1.9 km/s, depending on the crystallographic direction. In the intermediate range of particle velocities between 2 and 5 km/s, the shock wave splits into an elastic precursor and a zinc blende-to-rock salt structural transformation wave, which is triggered by shock pressure over the ∼90 GPa threshold value. A plastic wave, with a strong deformation twinning component, is generated ahead of the transformation wave for shoc... read less USED (high confidence) W. Gerberich, R. Ballarini, E. Hintsala, M. Mishra, J. Molinari, and I. Szlufarska, “Toward Demystifying the Mohs Hardness Scale,” Journal of the American Ceramic Society. 2015. link Times cited: 4 Abstract: Today, the Mohs scale is used profusely throughout education… read moreAbstract: Today, the Mohs scale is used profusely throughout educational systems without any persuasive understanding of the fundamental principles. Why one mineral has a scratch hardness over the next culminating in a scale of 1 (chalk) to 10 (diamond) has no atomistic or structure-sensitive basis that explains this outcome. With modern computationally based atomistic and multiscale models, there is increasing promise of defining the pressure and rate-dependent parameters that will allow a fundamental understanding of the Mohs scale. This study principally addresses the combined fracture and plasticity parameters that qualitatively affect fracture at the nanoscale. A physical model wherein the crack tip under a scratch is shielded by dislocations is supported by molecular dynamics (MD) simulations in both ductile aluminum and brittle silicon carbide. Next, this model is applied to nanoindentation data from the literature to produce a ranking of Mohs minerals based on their fundamental properties. As such, what is presented here is a first step to address the flow and fracture parameters ultimately required to provide a figure of merit for scratch hardness and thus the Mohs scale. read less USED (high confidence) M. Li and Y. Yue, “Molecular dynamics study of thermal transport in amorphous silicon carbide thin film,” RSC Advances. 2014. link Times cited: 15 Abstract: The emergence of amorphous silicon carbide (a-SiC) thin film… read moreAbstract: The emergence of amorphous silicon carbide (a-SiC) thin film based photovoltaic applications has provoked great interest in its physical properties. In this work, we report the first comprehensive study of thermal transport in the a-SiC thin film from 10 nm to 50 nm under various conditions using empirical molecular dynamic (MD) simulations. The thermal conductivity increases from 1.38 to 1.75 W m−1K−1 as temperature increases from 100 K to 1100 K. A similar increase in the thermal conductivity from 1.4 to 2.09 W m−1K−1 is obtained with densities from 2.7 to 3.24 g cm−3. Besides, a slight increase in the thermal conductivity (15%) with calculation domain from 10 nm to 50 nm is observed, indicating that the size dependence of thermal transport also exists in nanoscale amorphous structures. For the physical interpretation of simulation results, the phonon mean free path (MFP) and specific heat are calculated, which are responsible for the temperature dependence of the thermal conductivity. The phonon group velocity is the key factor for the change in thermal conductivity with density. The results also show that the phonon MFP decreases rapidly with temperature and is subject to the Matthiessen's rule. read less USED (high confidence) M. Mishra, C. Tangpatjaroen, and I. Szlufarska, “Plasticity‐Controlled Friction and Wear in Nanocrystalline SiC,” Journal of the American Ceramic Society. 2014. link Times cited: 22 Abstract: Wear resistance of ceramics can be improved by suppressing f… read moreAbstract: Wear resistance of ceramics can be improved by suppressing fracture, which can be accomplished either by decreasing the grain size or by reducing the size of the deformation zone. We have combined these two strategies with the goal of understanding the atomistic mechanisms underlying the plasticity-controlled friction and wear in nanocrystalline (nc) silicon carbide (SiC). We have performed molecular dynamics simulations of nanoscale wear on nc-SiC with 5 nm grain diameter with a nanoscale cutting tool. We find that grain-boundary (GB) sliding is the primary deformation mechanism during wear and that it is accommodated by heterogeneous nucleation of partial dislocations, formation of voids at the triple junctions, and grain pull-out. We estimate the stresses required for heterogeneous nucleation of partial dislocations at triple junctions and shear strength of GBs. Pile up in nc-SiC consists of grains that were pulled out during deformation. We compare the wear response of nc-SiC to single-crystal (sc) SiC and show that scratch hardness of nc-SiC is lower than that of sc-SiC. Our results demonstrate that the higher scratch hardness in sc-SiC originates from nucleation and motion of dislocations, whereas nc-SiC is more pliable due to additional mechanism of deformation via GB sliding. read less USED (high confidence) M. Mishra and I. Szlufarska, “Dislocation controlled wear in single crystal silicon carbide,” Journal of Materials Science. 2013. link Times cited: 46 USED (high confidence) M. Mishra and I. Szlufarska, “Analytical Model for Plowing Friction at Nanoscale,” Tribology Letters. 2012. link Times cited: 27 USED (high confidence) C. R. Dandekar and Y. Shin, “Molecular dynamics based cohesive zone law for describing Al–SiC interface mechanics,” Composites Part A-applied Science and Manufacturing. 2011. link Times cited: 178 USED (high confidence) P. S. Branicio, R. Kalia, A. Nakano, and P. Vashishta, “Nanoductility induced brittle fracture in shocked high performance ceramics,” Applied Physics Letters. 2010. link Times cited: 28 Abstract: Nanoductility induced crack nucleation mechanism mediated by… read moreAbstract: Nanoductility induced crack nucleation mechanism mediated by a single dislocation core is revealed in a 300 million-atom molecular dynamics simulation of shocked silicon carbide ceramic. The atomistic damage mechanism involves dynamic transitions between clearly delineated regimes—from shock-induced structural transformation to plastic deformation to brittle fracture. Such atomistic understanding may help in the design of nanocrack suppression strategies to realize predictive modeling of complex damage processes in high-performance ceramics. read less USED (high confidence) Z. Li, S. Wang, Z. Wang, X. Zu, F. Gao, and W. J. Weber, “Mechanical behavior of twinned SiC nanowires under combined tension-torsion and compression-torsion strain,” Journal of Applied Physics. 2010. link Times cited: 12 Abstract: The mechanical behavior of twinned silicon carbide (SiC) nan… read moreAbstract: The mechanical behavior of twinned silicon carbide (SiC) nanowires under combined tension-torsion and compression-torsion is investigated using molecular dynamics simulations with an empirical potential. The simulation results show that both the tensile failure stress and buckling stress decrease under combined tension-torsional and combined compression-torsional strain, and they decrease with increasing torsional rate under combined loading. The torsion rate has no effect on the elastic properties of the twinned SiC nanowires. The collapse of the twinned nanowires takes place in a twin stacking fault of the nanowires. read less USED (high confidence) H.-P. Chen, R. Kalia, A. Nakano, P. Vashishta, and I. Szlufarska, “Multimillion-atom nanoindentation simulation of crystalline silicon carbide: Orientation dependence and anisotropic pileup,” Journal of Applied Physics. 2007. link Times cited: 62 Abstract: We have performed multimillion-atom molecular dynamics simul… read moreAbstract: We have performed multimillion-atom molecular dynamics simulations of nanoindentation on cubic silicon carbide (3C-SiC) surfaces corresponding to three different crystallographic directions, (110), (001), and (111), using pyramidal-shaped Vickers indenter with 90° edge angle. Load-displacement (P-h) curves show major and minor pop-in events during loading. Detailed analysis of the (110) indentation shows that the first minor discontinuity in the P-h curve is related to the nucleation of dislocations, whereas the subsequent major load drops are related to the dissipation of accumulated energy by expansion of dislocation loops and changes of slip planes. Motion of dislocation lines in the indented films involves a kink mechanism as well as mutually repelling glide-set Shockley partial dislocations with associated extension of stacking faults during the expansion of dislocation loops. Our simulations provide a quantitative insight into the stress distribution on slip planes and stress concentration at kinks ... read less USED (high confidence) J. Yang, S. Izumi, R. Muranaka, Y. Sun, S. Hara, and S. Sakai, “Reaction pathway analysis for differences in motion between C-core and Si-core partial dislocation in 3C-SiC,” Mechanical Engineering Journal. 2015. link Times cited: 6 Abstract: Reaction pathway analysis was carried out to investigate the… read moreAbstract: Reaction pathway analysis was carried out to investigate the activation energy barriers of Shockley partial dislocation mobility in 3C-SiC. For each partial dislocation, there are two types of dislocations according to which kind of atom, Si or C, comprises the core edge of the dislocation line. In this paper, the partial dislocation is simulated by Vashishta potential functions. Moreover, the activation energy of kink pair nucleation and kink migration are investigated by reaction pathway analysis. The dependence of the activation energy on the driving shear stress is also discussed. The results show that during kink migration, 30° partial dislocations have a lower activation energy barrier than 90° partial dislocation. And, C-core partial dislocations have a higher activation energy barrier than Si-core dislocations for both degrees of partial dislocations during kink migration and nucleation. This conclusion is consistent with the experimental result that Si-core dislocations migrate more readily than C-core dislocations. Furthermore, we found that partial dislocations with larger distance between the dangling bond atoms along the dislocation line have higher activation energy barriers. Based our calculation results, we propose new models to account for the morphological differences in the dislocation lines. read less USED (low confidence) A. Hirano, H. Sakakima, A. Hatano, and S. Izumi, “Charge-transfer interatomic potential to reproduce 30° partial dislocation movements for 4H-SiC in the surface vicinity and its application to BPD-TED conversion,” Computational Materials Science. 2024. link Times cited: 0 USED (low confidence) S. Yang et al., “MD simulation of chemically enhanced polishing of 6H-SiC in aqueous H2O2,” Journal of Manufacturing Processes. 2023. link Times cited: 0 USED (low confidence) J. Lim et al., “Molecular Dynamics Study of Silicon Carbide Using an Ab Initio-Based Neural Network Potential: Effect of Composition and Temperature on Crystallization Behavior,” The Journal of Physical Chemistry C. 2023. link Times cited: 0 USED (low confidence) V. V. Hoang, T. M. L. Nguyen, and H. T. T. Nguyen, “Formation of 2D silicon-carbide nanoribbons by cooling from the melt and out-of-plane displacements of atoms,” Journal of Nanoparticle Research. 2023. link Times cited: 0 USED (low confidence) Y. Gao et al., “Investigation of deformation mechanism of SiC–CuNi composite thin film material nanochannels by molecular dynamics simulation,” Results in Physics. 2023. link Times cited: 0 USED (low confidence) Y. Gu et al., “Enhanced machinability of aluminium-based silicon carbide by non-resonant vibration-assisted magnetorheological finishing,” Journal of Materials Processing Technology. 2023. link Times cited: 0 USED (low confidence) J. Chen, H. Wu, S. Bai, and J. Huang, “Response of mechanical properties and subsurface damage in β-SiC to temperature and crystal plane during nanoindentation simulation,” Materials Science in Semiconductor Processing. 2023. link Times cited: 0 USED (low confidence) M. Tahani, E. Postek, and T. Sadowski, “Investigating the Influence of Diffusion on the Cohesive Zone Model of the SiC/Al Composite Interface,” Molecules. 2023. link Times cited: 1 Abstract: Modeling metal matrix composites in finite element software … read moreAbstract: Modeling metal matrix composites in finite element software requires incorporating a cohesive zone model (CZM) to represent the interface between the constituent materials. The CZM determines the behavior of traction–separation (T–S) in this region. Specifically, when a diffusion zone is formed due to heat treatment, it becomes challenging to determine experimentally the equivalent mechanical properties of the interface. Additionally, understanding the influence of heat treatment and the creation of a diffusion zone on the T–S law is crucial. In this study, the molecular dynamics approach was employed to investigate the effect of the diffusion region formation, resulting from heat treatment, on the T–S law at the interface of a SiC/Al composite in tensile, shear, and mixed-mode loadings. It was found that the formation of a diffusion layer led to an increase in tensile and shear strengths and work of separation compared with the interfaces without heat treatment. However, the elastic and shear moduli were not significantly affected by the creation of the diffusion layer. Moreover, the numerical findings indicated that the shear strength in the diffusion region was higher when compared with the shear strength of the {111} slip plane within the fcc aluminum component of the composite material. Therefore, in the diffusion region, crack propagation did not occur in the pure shear loading case; however, shear sliding was observed at the aluminum atomic layers. read less USED (low confidence) I. I. Fairushin and A. Y. Shemakhin, “Simulation of Copper Nanostructure Formation on Silicon Dioxide Microsubstrate Surface,” High Energy Chemistry. 2023. link Times cited: 0 USED (low confidence) T. T. Hanh, “Adsorption capacity of a hydrogen atom on the 2D silicon carbide surface,” Communications in Physics. 2023. link Times cited: 0 Abstract: Hydrogen adsorption on two-dimensional (2D) silicon carbide … read moreAbstract: Hydrogen adsorption on two-dimensional (2D) silicon carbide (SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable adsorption sites of a hydrogen atom on the 2D SiC were found at the top sites (TSi and TC, of which the most stable adsorption site is TSi). The adsorption of a hydrogen atom on 2D silicon carbide led to local structural changes in silicon carbide. read less USED (low confidence) K. W. Kayang and A. N. Volkov, “Turning nanopowder into nanomaterial: Effect of continuous SiC coating on mechanical properties of Si nanoparticle arrays,” Materialia. 2023. link Times cited: 0 USED (low confidence) Z. Ou, W. Wu, and H. Dai, “Molecular dynamics simulation-based study of single-crystal 3C-SiC nano-indentation with water film,” Applied Physics A. 2023. link Times cited: 0 USED (low confidence) B. Zhu, D. Zhao, Y.-hong Niu, and H. Zhao, “Atomic study on deformation behavior and anisotropy effect of 4C–SiC during nanoindentation,” Materials Science in Semiconductor Processing. 2023. link Times cited: 1 USED (low confidence) Y. Huang, Y. Zhou, J. Li, and F. Zhu, “Understanding the role of surface mechanical properties in SiC surface machining,” Materials Science in Semiconductor Processing. 2023. link Times cited: 0 USED (low confidence) L. Dahai, L. Guiling, Y. Jiaqi, W. YuWei, H. Weiwen, and W. Wang, “Predict the fatigue unloading elastic-plastic reduction mechanism of single crystal 3C-SiC Newton layer by reconstructed multi-dimensional dynamic static combination indenter,” Journal of Manufacturing Processes. 2023. link Times cited: 0 USED (low confidence) H. T. T. Tran, P. Nguyen, H. V. Nguyen, T. V. Chong, V. Bubanja, and H. V. Vo, “Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation,” ACS Omega. 2023. link Times cited: 1 Abstract: This work studied hydrogen adsorption by a two-dimensional s… read moreAbstract: This work studied hydrogen adsorption by a two-dimensional silicon carbide using a combined molecular dynamics and density functional theory approach. The geometrical properties of partially and fully hydrogenated structures were investigated, considering the effect of zero-point energy. The preferred hydrogen atom location is on top of silicon atoms. The hydrogen interaction energies were obtained for the first time as the attractive force. For fully hydrogenated 2D SiC, the chair-like conformer is the most stable configuration, and the next is the boat-like conformer, while the table-like structure is not stable. The coverage and arrangement of the adsorbed hydrogen atoms significantly influence the values of the direct/indirect bandgaps of the considered systems, increasing the bandgap to 4.07, 3.64, and 4.41 eV for chair-like, table-like, and boat-like, respectively. Their dynamical stability was investigated by phonon dispersion calculations. The obtained results can serve as a guide for the application of hydrogenated two-dimensional silicon carbide in optoelectronic applications in manufacturing innovation. read less USED (low confidence) X. Ning, N. Wu, Y. Wen, Q.-M. Zheng, C. Fang, and T. Chen, “Microcrack initiation and propagation in 3 C-SiC ceramic based on molecular dynamics nano-drilling,” Materials Today Communications. 2023. link Times cited: 0 USED (low confidence) Y. Liu et al., “Deep learning inter-atomic potential for irradiation damage in 3C-SiC,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) J. Guo, Y. Liu, L. Duan, F. Zhang, and C. Xiao, “Towards a deeper understanding of temperature-dependent material removal of single-crystal AlN: An atomistic study,” Tribology International. 2023. link Times cited: 1 USED (low confidence) L. Xue, G. Feng, G. Wu, B. Gao, R. Li, and S. Liu, “Effect of texture on 4H–SiC substrate surface on film growth: A molecular dynamics study,” Vacuum. 2023. link Times cited: 0 USED (low confidence) N. Daghbouj et al., “Microstructure evolution of iron precipitates in (Fe, He)-irradiated 6H-SiC: A combined TEM and multiscale modeling,” Journal of Nuclear Materials. 2023. link Times cited: 3 USED (low confidence) X. Li, W.-T. Chen, and G. Nagayama, “Interfacial thermal resonance in an SiC-SiC nanogap with various atomic surface terminations.,” Nanoscale. 2023. link Times cited: 0 Abstract: Quasi-Casimir coupling can induce phonon heat transfer acros… read moreAbstract: Quasi-Casimir coupling can induce phonon heat transfer across a sub-nanometer vacuum gap between monoatomic solid walls without electromagnetic fields. However, it remains unclear how the atomic surface terminations in diatomic molecules contribute to phonon transmission across a nanogap. Herein, we study the thermal energy transport across an SiC-SiC nanogap with four pairs of atomic surface terminations using classical nonequilibrium molecular dynamics simulations. In the case of identical atomic surface terminations, the net heat flux and thermal gap conductance are much greater than those in the nonidentical cases. Thermal resonance occurs between identical atomic terminated layers, whereas it vanishes between nonidentical ones. A notable heat transfer enhancement in the identical case of C-C is due to optical phonon transmission, with thermal resonance between the C-terminated layers. Our findings deepen the understanding of phonon heat transfer across a nanogap and provide insights into thermal management in nanoscale SiC power devices. read less USED (low confidence) K. Wu et al., “Vapor Deposition Growth of Sic Crystal on 4h-Sic Substrate by Molecular Dynamics Simulation,” SSRN Electronic Journal. 2023. link Times cited: 1 Abstract: Due to the lack of appropriate experimental methods for imag… read moreAbstract: Due to the lack of appropriate experimental methods for imaging the evolution of the microstructure of materials at the growth conditions, our understanding of the physical behavior of crystal growth and defect formation during the vapor deposition growth of SiC crystals is still rather limited. In the present work, the vapor deposition growth of SiC crystal on a 4H-SiC substrate has been investigated by the molecular dynamics (MD) computer simulation method. Three different lattice planes of 4H-SiC ((0001), (112-0) and (1-100)) were selected as the surface of the substrate, and three different temperatures for substrate (2200 K, 2300 K and 2400 K) were used in growth simulations. The characteristics of the formation of different polytypes of SiC and dislocations in the grown crystals were examined. The results show that the SiC crystals were grown by a subsurface nucleation and growth mode in the vapor deposition process. For substrates with (0001) plane as the surface, the 3C-SiC single crystal was obtained in the deposited thin film. For substrates with (112-0) or (1-100) plane as the surface, the 4H-SiC single crystal was obtained instead. The temperature of the substrate was found to have a significant effect on the dislocation density generated in the grown crystals. The mechanism for the formation of Frank partial dislocations during the growth of SiC crystals has been analyzed, for which the importance of the diffusivity of atoms on the surface layer in growth has been highlighted, and it gives a good explanation of the temperature effect on dislocation formation in the grown crystals. These results can be helpful for experimental vapor deposition growth of SiC single crystals and epitaxial layers of high quality. read less USED (low confidence) B. Meng and C. Li, “Effect of anisotropy on deformation and crack formation under the brittle removal of 6H-SiC during SPDT process.,” Journal of advanced research. 2023. link Times cited: 1 USED (low confidence) S. Akbaş and M. Öztürk, “Comparative Study of Neutronic, Mechanical and Thermodynamic Properties of Accident Tolerant Cladding Materials: Sic, Tic and Zrc,” SSRN Electronic Journal. 2023. link Times cited: 1 USED (low confidence) L. Xue, G. Feng, B. Gao, and S. Liu, “Study on the elastoplastic deformation behavior and dislocation evolution of 4H-SiC film,” Journal of Crystal Growth. 2023. link Times cited: 0 USED (low confidence) N. Mitra and K. Ramesh, “Physics of molecular deformation mechanism in 6H-SiC,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 2 Abstract: Even though there have been several studies in literature of… read moreAbstract: Even though there have been several studies in literature of 6H SiC, a proper physics based understanding of the molecular deformation mechanisms of the material under different loading conditions is still lacking. Experimentally, the brittle nature of the material leads to difficulties associated with in-situ determination of molecular deformation mechanisms of the material under an applied load; whereas, the complex material structure along with the bonding environment prevents proper computational identification of different types of inelasticity mechanisms within the material. Molecular dynamics study (on successful verification of the interatomic potential with experimental results) of pristine single crystals of 6H SiC have been used to probe the physics of molecular deformation mechanisms of the material along with its inherent orientational anisotropy. The study elucidates the experimentally observed mechanisms of defect nucleation and evolution through a detailed analysis of radial distribution functions, x-ray diffraction as well as phonon vibrational studies of the single crystal. Studies have been presented at room temperature, initial high temperature and different types of confinement effects of the material (including hydrostatic and different biaxial loading cases). The confinement resulted in an increase in stress and stiffness whereas increase in initial temperature resulted in a decrease compared to uniaxial stress loading conditions at room temperature. read less USED (low confidence) D. Yu, H. Zhang, B. Li, Q.-M. Zheng, C. Fang, and N. Wu, “Molecular dynamics analysis of friction damage on nano-twin 6 H-SiC surface,” Tribology International. 2023. link Times cited: 1 USED (low confidence) Y. Li, Y. Zhao, Z. Xie, Y. Yang, X. Wu, and Y. Wang, “Adhesion and mechanical properties of Zr/SiC interfaces: insight from characteristics of structure and bonding by first-principles calculations,” Applied Surface Science. 2023. link Times cited: 0 USED (low confidence) T. L. Dora et al., “Thermo-physical characteristics of 3C-SiC structure subjected to microwave exposure: A molecular dynamics study,” Materials Today Communications. 2023. link Times cited: 2 USED (low confidence) S. Gao, H. Wang, H. Huang, and R. Kang, “Molecular simulation of the plastic deformation and crack formation in single grit grinding of 4H-SiC single crystal,” International Journal of Mechanical Sciences. 2023. link Times cited: 27 USED (low confidence) M. Tahani, E. Postek, L. Motevalizadeh, and T. Sadowski, “Effect of Vacancy Defect Content on the Interdiffusion of Cubic and Hexagonal SiC/Al Interfaces: A Molecular Dynamics Study,” Molecules. 2023. link Times cited: 5 Abstract: The mechanical properties of ceramic–metal nanocomposites ar… read moreAbstract: The mechanical properties of ceramic–metal nanocomposites are greatly affected by the equivalent properties of the interface of materials. In this study, the effect of vacancy in SiC on the interdiffusion of SiC/Al interfaces is investigated using the molecular dynamics method. The SiC reinforcements exist in the whisker and particulate forms. To this end, cubic and hexagonal SiC lattice polytypes with the Si- and C-terminated interfaces with Al are considered as two samples of metal matrix nanocomposites. The average main and cross-interdiffusion coefficients are determined using a single diffusion couple for each system. The interdiffusion coefficients of the defective SiC/Al are compared with the defect-free SiC/Al system. The effects of temperature, annealing time, and vacancy on the self- and interdiffusion coefficients are investigated. It is found that the interdiffusion of Al in SiC increases with the increase in temperature, annealing time, and vacancy. read less USED (low confidence) Z. Bian et al., “Effects of different incidence rates of carbon and silicon clusters on the surface properties of SiC films,” Surfaces and Interfaces. 2023. link Times cited: 2 USED (low confidence) M. Tahani, E. Postek, and T. Sadowski, “Molecular Dynamics Study of Interdiffusion for Cubic and Hexagonal SiC/Al Interfaces,” Crystals. 2022. link Times cited: 5 Abstract: The mechanical properties of the SiC/Al interface are crucia… read moreAbstract: The mechanical properties of the SiC/Al interface are crucial in estimating the overall strength of this ceramic-metal composite. The present work investigates the interdiffusion at the SiC/Al interface using molecular dynamics simulations. One cubic and one hexagonal SiC with a higher probability of orientations in contact with Al are examined as two samples of metal-matrix nanocomposites with whisker and particulate reinforcements. These reinforcements with the Si- and C-terminated surfaces of the SiC/Al interfaces are also studied. The average main and cross-interdiffusion coefficients are evaluated using a single diffusion couple for each system. The effect of temperature and annealing time are analysed on the self- and interdiffusion coefficients. It is found that the diffusion of Al in SiC is similar in cubic and hexagonal SiC and as expected, the interdiffusion coefficient increases as the temperature and annealing time increase. The model after diffusion can be used to evaluate the overall mechanical properties of the interface region in future studies. read less USED (low confidence) P. Nguyen, H. V. Nguyen, V. T. Lam, T. T. N. Duong, T. V. Chong, and H. Tran, “Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide,” ACS Omega. 2022. link Times cited: 4 Abstract: A series of density functional theory calculations were perf… read moreAbstract: A series of density functional theory calculations were performed to understand the bonding and interaction of hydrogen adsorption on two-dimensional silicon carbide obtained from molecular dynamics simulation. The converged energy results pointed out that the H atom can sufficiently bond to 2D SiC at the top sites (atop Si and C), of which the most stable adsorption site is TSi. The vibrational properties along with the zero-point energy were incorporated into the energy calculations to further understand the phonon effect of the adsorbed H. Most of the 2D SiC structure deformations caused by the H atoms were found at the adsorbent atom along the vertical axis. For the first time, five SiC defect formations, including the quadrilateral-octagon linear defect (8-4), the silicon interstitial defect, the divacancy (4-10-4) defect, the divacancy (8-4-4-8) defect, and the divacancy (4-8-8-4) defect, were investigated and compared with previous 2D defect studies. The linear defect (8-4) has the lowest formation energy and is most likely to be formed for SiC materials. Furthermore, hydrogen atoms adsorb more readily on the defect surface than on the pristine SiC surface. read less USED (low confidence) M. Y. Yang, G. Tang, Q. Sheng, L. Guo, and H. Zhang, “Atomic-level sintering mechanism of silica aerogels at high temperatures: structure evolution and solid thermal conductivity,” International Journal of Heat and Mass Transfer. 2022. link Times cited: 4 USED (low confidence) K. W. Kayang and A. Volkov, “Effect of the shell thickness on the mechanical properties of arrays composed of hybrid core-shell Si/SiC nanoparticles with overlapped shells,” Ceramics International. 2022. link Times cited: 1 USED (low confidence) I. V. Voronov, V. S. Nikolaev, and A. Timofeev, “The Study of the Spectral Properties of a Spatially Inhomogeneous System of Yukawa Particles in a Parabolic Confinement,” Journal of Experimental and Theoretical Physics. 2022. link Times cited: 0 USED (low confidence) L. Xue, G. Feng, B. Gao, and S. Liu, “Effect of groove-textured 4H-SiC on the deformation behavior of deposited film using molecular dynamics,” Applied Physics A. 2022. link Times cited: 0 USED (low confidence) S. Zhang, H. Gao, and Y. Yan, “Atomic insights into melting behaviours of phase change material confined in nanospace,” Journal of Molecular Liquids. 2022. link Times cited: 1 USED (low confidence) L. Zhao, J. Zhang, Y. Fu, J. Zhang, A. Hartmaier, and T. Sun, “Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting,” Materials & Design. 2022. link Times cited: 4 USED (low confidence) J. Xi and I. Szlufarska, “Control of Surface Chemical Reactions through Solid Stiffness.,” Physical review letters. 2022. link Times cited: 1 Abstract: Control of surface reactions is commonly achieved by modific… read moreAbstract: Control of surface reactions is commonly achieved by modification of surface electronic structures. Here, we discover an alternative pathway for controlling surface reactions by tuning the mechanical stiffness of the underlying material. We find that in addition to the typically assumed surface electronic contribution right at the reactive site, the contribution from the deformation of the bulk region plays a vital role in controlling surface reactions. The underlying mechanism is an elastic relaxation of the solid, which depends on the material's stiffness and can be modified by tuning bulk stoichiometry. The effect of bulk stiffness on surface reactions has been demonstrated by considering hydrogen scission reaction and oxygen incorporation reaction during corrosion of amorphous SiC in water and air, respectively. Our results imply that tuning of bulk stiffness by modifying stoichiometry can provide an effective method for controlling surface reactions. read less USED (low confidence) B.-G. Jeong, S. Lahkar, Q. An, and K. Reddy, “Mechanical Properties and Deformation Behavior of Superhard Lightweight Nanocrystalline Ceramics,” Nanomaterials. 2022. link Times cited: 4 Abstract: Lightweight polycrystalline ceramics possess promising physi… read moreAbstract: Lightweight polycrystalline ceramics possess promising physical, chemical, and mechanical properties, which can be used in a variety of important structural applications. However, these ceramics with coarse-grained structures are brittle and have low fracture toughness due to their rigid covalent bonding (more often consisting of high-angle grain boundaries) that can cause catastrophic failures. Nanocrystalline ceramics with soft interface phases or disordered structures at grain boundaries have been demonstrated to enhance their mechanical properties, such as strength, toughness, and ductility, significantly. In this review, the underlying deformation mechanisms that are contributing to the enhanced mechanical properties of superhard nanocrystalline ceramics, particularly in boron carbide and silicon carbide, are elucidated using state-of-the-art transmission electron microscopy and first-principles simulations. The observations on these superhard ceramics revealed that grain boundary sliding induced amorphization can effectively accommodate local deformation, leading to an outstanding combination of mechanical properties. read less USED (low confidence) Y. Yu et al., “Ampere field fluctuation from acoustic phonons as a possible source of spin decoherence,” Journal of Physics and Chemistry of Solids. 2022. link Times cited: 0 USED (low confidence) D. Yu, D. Liu, J. Yi, Y. Fang, and N. Wu, “Dislocation Analysis of Nanoindentation on Different Crystal Planes of 6H-SiC Based on Molecular Dynamics Simulation,” Crystals. 2022. link Times cited: 1 Abstract: In order to explore the deformation law of nanoindentation d… read moreAbstract: In order to explore the deformation law of nanoindentation dislocation on different crystal planes of 6H-SiC by cube indenter at high temperature, the (0001), (11¯00) and (21¯1¯0) crystal planes were simulated by molecular dynamics, and changes of dislocation and shear stress under different crystal planes were analyzed. With the deepening of indentation depth, the formation of dislocations on different indentation surfaces has a certain repeatability. The crystal plane (0001) continuously generates horizontal dislocations around the indentation, (11¯00) the crystal plane generates two square dislocation rings moving downward at a time, and (21¯1¯0) the crystal plane generates one square dislocation ring moving downward at a time. read less USED (low confidence) T. Fan et al., “First-principles investigation of effects of defects on the physical properties of 3C-SiC under high temperatures and pressures,” Journal of Materials Research and Technology. 2022. link Times cited: 2 USED (low confidence) W. Wu, Y. Hu, X. Meng, J. Dai, and H. Dai, “Molecular dynamics simulation of ion-implanted single-crystal 3C-SiC nano-indentation,” Journal of Manufacturing Processes. 2022. link Times cited: 12 USED (low confidence) H. Wang, S. Gao, R. Kang, X. Guo, and H. Li, “Mechanical Load-Induced Atomic-Scale Deformation Evolution and Mechanism of SiC Polytypes Using Molecular Dynamics Simulation,” Nanomaterials. 2022. link Times cited: 4 Abstract: Silicon carbide (SiC) is a promising semiconductor material … read moreAbstract: Silicon carbide (SiC) is a promising semiconductor material for making high-performance power electronics with higher withstand voltage and lower loss. The development of cost-effective machining technology for fabricating SiC wafers requires a complete understanding of the deformation and removal mechanism. In this study, molecular dynamics (MD) simulations were carried out to investigate the origins of the differences in elastic–plastic deformation characteristics of the SiC polytypes, including 3C-SiC, 4H-SiC and 6H-SiC, during nanoindentation. The atomic structures, pair correlation function and dislocation distribution during nanoindentation were extracted and analyzed. The main factors that cause elastic–plastic deformation have been revealed. The simulation results show that the deformation mechanisms of SiC polytypes are all dominated by amorphous phase transformation and dislocation behaviors. Most of the amorphous atoms recovered after completed unload. Dislocation analysis shows that the dislocations of 3C-SiC are mainly perfect dislocations during loading, while the perfect dislocations in 4H-SiC and 6H-SiC are relatively few. In addition, 4H-SiC also formed two types of stacking faults. read less USED (low confidence) D. Sahoo and N. Swaminathan, “Molecular dynamics modelling of amorphisation induced change in the mechanical properties of β-Li2TiO3,” Molecular Simulation. 2022. link Times cited: 0 Abstract: ABSTRACT The objective of this study is to understand the ef… read moreAbstract: ABSTRACT The objective of this study is to understand the effect of irradiation on the mechanical properties of Lithium metatitanate (β- ) at the molecular level. Computational samples with different levels of damage are subjected to tensile and compressive loads to study changes in elastic stiffness tensor and the crushing strength. Three levels of displacement ratios are chosen; stoichiometric, where atom types are chosen at random, secondly only Lithium atoms are displaced, and finally, atoms to be displaced are chosen in the ratio 60% Li 20% O 20% Ti. Further, local structural changes due to the interaction of stress and radiation are also analysed. It is observed that for stoichiometric and 60% Li, 20% Ti and 20% O displacement cases, the material becomes isotropic at around ≃0.5 dpa. However, for explicit Li displacement, the material continued to show an anisotropic response. This observation indicates that the collapse of the Ti/O sublattice was essential for amorphisation and deteriorating stiffness. However, it was found that very small disturbances in the O/Ti sub-lattice were sufficient to cause a drastic reduction in the crushing strength. Therefore, while small damages below 0.5 dpa may not drastically change the stiffness of the material, it could alter the crushing strength significantly. read less USED (low confidence) L. Zhao, J. Zhang, J. Zhang, A. Hartmaier, and T. Sun, “Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting,” Journal of the European Ceramic Society. 2022. link Times cited: 10 USED (low confidence) Z. Chen, X. Zhang, W. Li, and X. Yao, “Shock compression of nanoporous silicon carbide at high strain rate,” International Journal of Mechanical Sciences. 2022. link Times cited: 7 USED (low confidence) L. Xue, G. Feng, and S. Liu, “Molecular dynamics study of temperature effect on deformation behavior of m-plane 4H–SiC film by nanoindentation,” Vacuum. 2022. link Times cited: 5 USED (low confidence) D. W. Davies, A. H. Moyers, M. Gammage, J. Keto, M. Becker, and D. Kovar, “Deformation and film formation mechanisms during high velocity impact of silicon carbide nanoparticles,” Journal of Aerosol Science. 2022. link Times cited: 3 USED (low confidence) F. Elahi and Z. Hossain, “Molecular dynamics study of interfacial strength and debonding in SiC/SiC nanocomposite,” MRS Advances. 2022. link Times cited: 1 Abstract: Using classical molecular dynamics (MD) with Stillinger–Webe… read moreAbstract: Using classical molecular dynamics (MD) with Stillinger–Weber interatomic potential, we modeled a nanocomposite with 3C-SiC [111] as a matrix and 3C-SiC [100] nanowire as the inclusion. The objective of this study is to understand the effects of the volume fraction and surface area of the inclusions on debonding under uniaxial loading conditions. Results show a significant increase in debonding strength when the surface area of the nanoinclusion is increased at a constant inclusion volume fraction. On the other hand, the higher the volume fraction of inclusion, the lower the strength. The initiation and propagation of nano-crack at the interface are analyzed from the atomistic perspective. To illustrate the findings, material-dependent power-law equations are provided for quantitative predictions of the debonding strength. read less USED (low confidence) F. Elahi and Z. Hossain, “Crack-path bifurcation, arrest, and renucleation in porous 3C-SiC,” Journal of Applied Physics. 2022. link Times cited: 1 Abstract: This paper presents the physics of crack-path formation in s… read moreAbstract: This paper presents the physics of crack-path formation in single-crystalline [Formula: see text]-SiC containing an isolated pore as a combination of three physical processes: bifurcation, arrest, and renucleation. Results show that, depending on the symmetry of the crystal structure, three distinctive crack paths form: (i) crack bifurcates and propagates in the domain without being affected by the pore, (ii) crack bifurcates and interacts strongly with the pore leading to a termination of the propagating crack, and (iii) crack does not bifurcate, retains its propagation path on the symmetry plane, and gets arrested at the pore. The continued growth of the terminated crack requires crack renucleation at the pore edge, and the renucleation event enhances the effective toughness of the domain. The degree of toughness enhancement depends on the pore diameter, the crack length, and the crack–pore distance. While the crystallographic anisotropy forms the basis for bifurcation, the conditions for bifurcation and arrest are governed by the strength of elastic interactions emanating from the crack tip and the pore edge. As such, there exists a critical crack–pore distance of 40 nm below which the crack–porosity interaction is strong enough to enforce the bifurcated crack to divert toward the pore, leading to instant termination of its growth. read less USED (low confidence) D. Liao, M. Yin, J. Yi, W. Li, Z. Jiang, and N. Wu, “Analysis of Elastic-Plastic Deformation Law on 3C-SiC Ceramic Parts with Different Indenters by Nanoindentation via Molecular Dynamics Simulation,” JOM. 2022. link Times cited: 3 USED (low confidence) Y. Xiong et al., “Atomistic simulation on the generation of defects in Cu/SiC composites during cooling,” Journal of Materials Science & Technology. 2022. link Times cited: 4 USED (low confidence) T. A. Khan et al., “Molecular dynamic simulation on temperature evolution of SiC under directional microwave radiation,” Journal of Physics: Condensed Matter. 2022. link Times cited: 1 Abstract: Silicon carbide (SiC) is widely used as the substrate for hi… read moreAbstract: Silicon carbide (SiC) is widely used as the substrate for high power electronic devices as well as susceptors for microwave (MW) heating. The dynamics of microwave interaction with SiC is not fully understood, especially at the material boundaries. In this paper, we used the molecular dynamics simulation method to study the temperature evolution during the microwave absorption of SiC under various amplitudes and frequencies of the microwave electric field. Directional MW heating of a SiC crystal slab bounded by surfaces along [100] crystallographic direction shows significantly faster melting when the field is applied parallel to the surface compared to when applied perpendicular. read less USED (low confidence) B. Yang et al., “The effects of atomic arrangements on mechanical properties of 2H, 3C, 4H and 6H-SiC,” Computational Materials Science. 2022. link Times cited: 4 USED (low confidence) J. Guo, S.-R. Tan, and C. Xiao, “Atomistic understanding of scratching-induced material attrition of wurtzite single-crystal AlN using nanoscale diamond abrasive,” Tribology International. 2022. link Times cited: 13 USED (low confidence) Y. Xiong et al., “Atomistic Studies of the Responses of Composites with Thermal Residual Stresses and Defects Under Uniaxial Loading,” SSRN Electronic Journal. 2022. link Times cited: 1 USED (low confidence) B. S. Kozekanan, A. Moradkhani, H. Baharvandi, and N. Ehsani, “Thermodynamic and phase analysis of SiC-nano/microB_4C-C composites produced by pressureless sintering method,” Journal of the Korean Ceramic Society. 2021. link Times cited: 4 USED (low confidence) D. Yu, H. Zhang, J. Yi, Y. Fang, and N. Wu, “Dislocation Analysis of 3C-SiC Nanoindentation with Different Crystal Plane Groups Based on Molecular Dynamics Simulation,” Journal of Nanomaterials. 2021. link Times cited: 4 Abstract: To explore the deformation law of nanoindentation dislocatio… read moreAbstract: To explore the deformation law of nanoindentation dislocations of different crystal plane groups of 3C-SiC by cube indenter. The molecular dynamics simulation method is used to construct the different crystal plane family models of 3C-SiC, select the ensemble, set the potential function, optimize the crystal structure, and relax the indentation process. The radial distribution function, shear strain, and dislocation deformation of nanoindentation on (001), (110), and (111) planes were analyzed, respectively. In the radial distribution function, the change in
g
r
in the (110) crystal plane is the most obvious. Shear strain and dislocation occur easily at the boundary of square indentation defects. During the indentation process, the shear strain is enhanced along the atomic bond arrangement structure, (001) crystal plane shear strain is mainly concentrated around and below the indentation defects and produce a large number of cross dislocations, (110) the crystal plane shear strain is mainly concentrated in the shear strain chain extending around and below the indentation defect, which mainly produces horizontal dislocations, and (111) the crystal plane shear strain is mainly concentrated in four weeks extending on the left and right sides in the direction below the indentation defect and produces horizontal and vertical dislocations. The direction of shear stress release is related to the crystal structure. The crystal structure affects the direction of atomic slip, resulting in the results of sliding in different directions. The final dislocation rings are different, resulting in different indentation results. read less USED (low confidence) Y. Zhao et al., “Glide Mobility of a-Type Edge Dislocations in Aluminum Nitride by Molecular Dynamics Simulation,” ACS Omega. 2021. link Times cited: 0 Abstract: Classical molecular dynamics simulations are performed to in… read moreAbstract: Classical molecular dynamics simulations are performed to investigate the motion of a-type edge dislocations in wurtzite aluminum nitride (AlN). The nucleation and propagation of kinks are observed via the dislocation extraction algorithm. Our simulation results show that the nucleation energy of the kink pair in AlN is 1.2 eV and that the migration energy is 2.8 eV. The Peierls stress of the 1/3⟨112̅0⟩{101̅0} edge dislocation at 0 K is 15.9 GPa. The viscous motion of dislocations occurs when τ > τp, and the dislocation velocity is inversely proportional to the temperature and directly proportional to the applied stress. Below room temperature, the value of the critical resolved shear stress (CRSS) on the prismatic plane is the lowest, which suggests that the dislocation mobility on the prismatic plane is the easiest. The CRSS on the pyramidal plane is always the highest at all temperatures, which suggests that pyramidal slip is the hardest among these three slip systems. read less USED (low confidence) L. Xue et al., “Study of the deposition of nanopillar-patterned 4H-SiC by molecular dynamics simulation,” Applied Surface Science. 2021. link Times cited: 8 USED (low confidence) K. W. Kayang and A. Volkov, “Mechanical properties, phase transitions, and fragmentation mechanisms of 6H, 3C, and amorphous SiC nanoparticles under compression,” Applied Physics A. 2021. link Times cited: 5 USED (low confidence) Z. Wu and L. Zhang, “Mechanical properties and deformation mechanisms of surface-modified 6H-silicon carbide,” Journal of Materials Science & Technology. 2021. link Times cited: 15 USED (low confidence) L. Feng, W. Li, E. Hahn, P. S. Branicio, X. Zhang, and X. Yao, “Structural phase transition and amorphization in hexagonal SiC subjected to dynamic loading,” Mechanics of Materials. 2021. link Times cited: 2 USED (low confidence) V. V. Hoang, “Melting and pre-melting of two-dimensional crystalline SiC nanoribbons,” Physica E: Low-dimensional Systems and Nanostructures. 2021. link Times cited: 2 USED (low confidence) E. Chowdhury, M. Rahman, and S. Hong, “Tensile strength and fracture mechanics of two-dimensional nanocrystalline silicon carbide,” Computational Materials Science. 2021. link Times cited: 5 USED (low confidence) M. Barhoumi, N. Sfina, M. Said, and S. Znaidia, “Elastic and mechanical properties of aluminium and silicon carbide using density functional theory and beyond,” Solid State Communications. 2021. link Times cited: 3 USED (low confidence) Y. Huang, M. Wang, J. Li, and F. Zhu, “Removal behavior of micropipe in 4H-SiC during micromachining,” Journal of Manufacturing Processes. 2021. link Times cited: 11 USED (low confidence) Y. Huang, M. Wang, J. Li, and F. Zhu, “Effect of inclusion on 4H-SiC during nano-scratching from an atomistic perspective,” Journal of Physics: Condensed Matter. 2021. link Times cited: 11 Abstract: Inclusion, a common three-dimension defect, can be introduce… read moreAbstract: Inclusion, a common three-dimension defect, can be introduced during SiC epitaxy. In this study, we constructed nano-scratching molecular dynamics models embedded in two common types of inclusion—C-inclusion and Si-inclusion—to explore the effect of inclusion during scratching. Furthermore, the microstructure and atomistic behavior, surface morphology, scratching force, stress, and temperature were analyzed to bridge the simulation and processing parameters. The results showed that inclusion could affect the microstructure and atomistic behavior, and machinability. To eliminate inclusion completely, high penetration depth was required, but it would promote the process parameter sensitivity of inclusion. In summary, the behavior of C-inclusion embedded in SiC more likes a hard particle, while the behavior of Si-inclusion embedded in SiC more likes a soft particle. read less USED (low confidence) S. Z. Chavoshi, P. S. Branicio, and Q. An, “Transition between Hall-Petch and inverse Hall-Petch behavior in nanocrystalline silicon carbide,” Physical Review Materials. 2021. link Times cited: 9 Abstract: Despite much experimental and simulation effort, the existen… read moreAbstract: Despite much experimental and simulation effort, the existence of a Hall-Petch to inverse Hall-Petch transition in nanocrystalline ceramics remains elusive. By employing molecular dynamics simulations, we unambiguously reveal a transition from strengthening to softening in the shear deformation of nanocrystalline silicon carbide ceramics as a function of grain size. Results show a well-defined maximum in the shear strength for grain sizes in the range 6.2 to 7.7 nm. Further decrease in grain size leads to diminishing strength, consistent with an inverse Hall-Petch behavior. As grain size is reduced the increasing grain boundary (GB) regions lead to homogenization of shear stresses across the microstructure, allowing for lower local shear stress levels at higher macroscopically applied stresses. This delays shear localization within GB regions, preventing cavitation, nanocracking, and premature failure, and is responsible for the observed Hall-Petch behavior. In contrast, at grain sizes 6.2 nm, the rather compliant nature of the structurally disordered GB regions dominates the mechanical response, reducing the shear strength and triggering a transition into the inverse Hall-Petch behavior. A composite model delineating the transition between Hall-Petch and inverse Hall-Petch behavior is successful at describing the mechanical behavior of nanocrystalline silicon carbide as a function of grain size. read less USED (low confidence) W. Chen and L.-S. Li, “The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential,” Journal of Applied Physics. 2021. link Times cited: 14 Abstract: In this work, we implement molecular dynamics (MD) simulatio… read moreAbstract: In this work, we implement molecular dynamics (MD) simulations with deep neural network (DNN) potential trained with the datasets from ab initio calculations to determine the dielectric spectra of crystal. The fluctuations of the total dipole moment of crystal, which are obtained from MD, can be directly related to the frequency-dependent permittivity according to the work of Neumann and Steinhauser [Chem. Phys. Lett. 102, 508–513 (1983)]. We generalize their theoretical work to express the permittivity in the form of a tensor and perform MD simulations for cubic silicon carbide (3C-SiC) with 8000 atoms to assess the accuracy. The infrared resonance frequency and the phonon linewidth obtained by the DNN potential are compared with those obtained by the empirical Vashishta potential and experiments. The results of the DNN potential are in good agreement with the experimental measurements. It shows that we can carry out MD simulations for large systems with the accuracy of ab initio calculations to obtain dielectric properties. read less USED (low confidence) L. Zhao, W. Hu, Q. Zhang, J. Zhang, J. Zhang, and T. Sun, “Atomistic origin of brittle-to-ductile transition behavior of polycrystalline 3C–SiC in diamond cutting,” Ceramics International. 2021. link Times cited: 23 USED (low confidence) J. Lin et al., “Deformation anisotropy of nano-scratching on C-plane of sapphire: A molecular dynamics study and experiment,” Applied Surface Science. 2021. link Times cited: 38 USED (low confidence) W. Li et al., “Rate dependence and anisotropy of SiC response to ramp and wave-free quasi-isentropic compression,” International Journal of Plasticity. 2021. link Times cited: 13 USED (low confidence) M. Dewapriya and R. E. Miller, “Molecular dynamics study of the penetration resistance of multilayer polymer/ceramic nanocomposites under supersonic projectile impacts,” Extreme Mechanics Letters. 2021. link Times cited: 17 USED (low confidence) D. T. N. Tranh, V. V. Hoang, and T. T. Hanh, “Modeling glassy SiC nanoribbon by rapidly cooling from the liquid: An affirmation of appropriate potentials,” Physica B-condensed Matter. 2021. link Times cited: 6 USED (low confidence) V.-T. Nguyen and T. Fang, “Abrasive mechanisms and interfacial mechanics of amorphous silicon carbide thin films in chemical-mechanical planarization,” Journal of Alloys and Compounds. 2020. link Times cited: 32 USED (low confidence) M. S. Islam, I. Mia, S. Ahammed, C. Stampfl, and J. Park, “Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures,” Scientific Reports. 2020. link Times cited: 18 USED (low confidence) Y. Wu, B. Zou, and L. Li, “Molecular dynamics study on friction property between fused silica and SiC mold in high temperature molding,” Materials today communications. 2020. link Times cited: 3 USED (low confidence) J. Zhan, X. Yao, and X. Zhang, “Shock response of metal-ceramic nanolayered composites,” Composites Part B-engineering. 2020. link Times cited: 13 USED (low confidence) C. Pan et al., “Grain size dependence of hardness in nanocrystalline silicon carbide,” Journal of The European Ceramic Society. 2020. link Times cited: 22 USED (low confidence) P. Zhu and B. Li, “Study on deformation behaviors of nanopillar textured AlN in nanoindentation using molecular dynamics,” Ceramics International. 2020. link Times cited: 6 USED (low confidence) J. Luo, C. Zhou, Y. Cheng, and L. Liu, “Assessing the EDIP potential for atomic simulation of carbon diffusion, segregation and solubility in silicon melt,” Journal of Crystal Growth. 2020. link Times cited: 2 USED (low confidence) K. Papavasileiou et al., “Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates,” Fluid Phase Equilibria. 2020. link Times cited: 4 USED (low confidence) A. Utkin and V. Fomin, “Molecular Dynamic Calculation of the Bulk Modulus for Silicon and Silicon Carbide,” Doklady Physics. 2020. link Times cited: 2 USED (low confidence) X. Wang, D. Mo, S. Zhang, and F. Bao, “Multiscale Predictive Modelling of Critical Undeformed Chip Thickness.” 2020. link Times cited: 0 USED (low confidence) A. T. Onawole, I. Hussein, M. Ahmed, M. Saad, and S. Aparicio, “Ab Initio molecular dynamics of the dissolution of oilfield pyrite scale using borax,” Journal of Molecular Liquids. 2020. link Times cited: 14 USED (low confidence) L. Zhao, M. Alam, J. Zhang, R. Janisch, and A. Hartmaier, “Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide,” Ceramics International. 2020. link Times cited: 43 USED (low confidence) F. Saiz, “An ab initio study on liquid silicon carbide,” Journal of Physics and Chemistry of Solids. 2020. link Times cited: 6 USED (low confidence) H. A. Sveinsson, A. Hafreager, R. Kalia, A. Nakano, P. Vashishta, and A. Malthe‐Sørenssen, “Direct Atomic Simulations of Facet Formation and Equilibrium Shapes of SiC Nanoparticles,” Crystal Growth & Design. 2020. link Times cited: 6 Abstract: Understanding the shapes of nanoparticles is an important in… read moreAbstract: Understanding the shapes of nanoparticles is an important interdisciplinary problem because particle shapes can affect their properties, functionality, and applications. Advances in nanoscale imagi... read less USED (low confidence) A. Islam, M. S. Islam, N. Ferdous, J. Park, A. G. Bhuiyan, and A. Hashimoto, “Anisotropic mechanical behavior of two dimensional silicon carbide: effect of temperature and vacancy defects,” Materials Research Express. 2019. link Times cited: 27 Abstract: Mechanical stability, which is featured by high tensile stre… read moreAbstract: Mechanical stability, which is featured by high tensile strength, is one of the most critical concerns for the reliability of next-generation nanoelectromechanical systems (NEMS). Presently, sp2 hybridized two-dimensional silicon carbide (2D-SiC) is supposed to be a novel nanomaterial to apply in nanocomposites, NEMS, and nano-energy harvesting applications because of its amazing electronic, mechanical and thermal properties. This paper explores the mechanical behavior, including fracture stress, fracture strain, and elastic modulus of both pristine and vacancy defected 2D-SiC at temperatures 300–700 K using molecular dynamics simulation. Two types of vacancy defects such as point and bi-vacancies with concentration 0.1%–1.0% are considered. Moreover, the effect of system size and strain rate on the mechanical behavior of 2D-SiC is also analyzed. A highly anisotropic mechanical behavior is found at all temperature and defect conditions. At 300 K, a fracture stress and an elastic modulus of 71.02 GPa and 637.26 GPa, respectively is obtained along the armchair direction, which is ∼24.42% and ∼14.38% higher compared to the zigzag directed fracture stress and elastic modulus. A reduction of fracture stress, fracture strain, and elastic modulus with the increase of temperature and defect concentration is also perceived in both armchair and zigzag directions. Moreover, due to the large symmetry breakdown by the point vacancy, a comparatively larger drastic reduction is noticed in the fracture behavior than the bi-vacancy at all temperatures and loading directions. These results would provide a new insight for solving the mechanical instability problem of SiC-based NEMS and nanodevices in the near future. read less USED (low confidence) L. Ma, T. Hao, and Z. Hossain, “Size-dependent toughness and strength in defective 3C-SiC nanowires,” Journal of Applied Physics. 2019. link Times cited: 3 Abstract: This paper presents an atomistic understanding of effective … read moreAbstract: This paper presents an atomistic understanding of effective toughness and strength in defective 3C-SiC nanowires of different diameters. We consider a set of high-symmetry vacancy defect clusters and employ a combination of density functional theory and molecular dynamics simulations to calculate stress in the nanowires, using an energy-based approach that does not require use of any macroscopic geometric information of the nanowire. Our results suggest that for defect-free nanowires, cracks nucleate from one of the corners of the hexagonal cross section, whereas for defective nanowires—regardless of the size of the defect core—cracks nucleate from the edge of the defect core. With increasing diameter, both strength and toughness increase in defective or defect-free nanowires. Furthermore, defects alter the size-dependent effective toughness and strength of the nanowire: the larger the size of the defect, the stronger the size-dependence of effective toughness and strength. A single vacancy in a 8.0 nm diameter nanowire reduces effective toughness and strength by around 16.5% and 3.4%, respectively. As diameter approaches ∞, effective stiffness approaches the bulk behavior—whereas neither strength nor toughness approaches the behavior of the bulk. This is primarily because of the presence of the surface and associated sustained stress-localization in the nanowire. Effective toughness and strength are, therefore, controlled by the local critical events and not by the macroscopic features of the nanowire. Additionally, both toughness and strength decrease nonlinearly with increasing temperature due to thermal softening of the material—and this thermal softening is, however, weakly dependent on the size of the defective regime. read less USED (low confidence) B. Li, J. Li, P. Zhu, J. Xu, R. Li, and J. Yu, “Influence of crystal anisotropy on deformation behaviors in nanoscratching of AlN,” Applied Surface Science. 2019. link Times cited: 26 USED (low confidence) Z. Wu, W. Liu, and L. Zhang, “Effect of structural anisotropy on the dislocation nucleation and evolution in 6H SiC under nanoindentation,” Ceramics International. 2019. link Times cited: 23 USED (low confidence) D. Naumenko et al., “Thermoelasticity of Nanoscale Silicon Carbide Membranes Excited by Extreme Ultraviolet Transient Gratings: Implications for Mechanical and Thermal Management,” ACS Applied Nano Materials. 2019. link Times cited: 10 Abstract: Understanding and controlling the thermal transport at nanos… read moreAbstract: Understanding and controlling the thermal transport at nanoscale is a key ingredient for the development of future nanoelectronical devices. In this study of thin silicon carbide (SiC) membrane we demonstrate the potential of free electron laser extreme ultraviolet (EUV) transient grating (TG) technique as contactless probe for thermoelastic response at length scales of 84 nm, where the Fourier heat diffusion law is no longer valid. The results have revealed that the mechanical behavior of the system can be fully described in the framework of Lamb waves. Moreover, by use of a bidimensional spatial detector to measure the TG signal, a new feature is the observed, time dependence in the emission angle of the transient diffraction, correlated to the transient grating signal intensity. read less USED (low confidence) J. D. Clayton, R. B. Leavy, and J. Knap, “Phase field modeling of heterogeneous microcrystalline ceramics,” International Journal of Solids and Structures. 2019. link Times cited: 14 USED (low confidence) Z. Wu, W. Liu, L. Zhang, and S. Lim, “Amorphization and Dislocation Evolution Mechanisms of Single Crystalline 6H-SiC,” Materials Engineering eJournal. 2019. link Times cited: 67 Abstract: The amorphization and dislocation evolution mechanisms of a … read moreAbstract: The amorphization and dislocation evolution mechanisms of a single crystal 6H-SiC were systematically investigated by using nano-indentation, high-resolution transmitted electron microscope (HRTEM), molecular dynamics (MD) simulations and the generalized stacking fault (GSF) energy surface analysis. Two major plastic deformation mechanisms of 6H-SiC under nano-indentation were revealed by HRTEM, i.e., (1) an amorphization region near the residual indentation mark, and (2) dislocations below the amorphization region in both the basal and prismatic planes. MD results showed that the amorphization process corresponds to the first “pop-in” event of the indentation load-displacement curve, while the dislocation nucleation and propagation are related to the consequent “pop-in” events. The amorphization is confirmed to achieve via an initial transformation from wurtzite structure to an intermediate structure, and then a further amorphization process. read less USED (low confidence) V. V. Hoang, N. H. Giang, T. Q. Dong, and T. T. Hanh, “Tetra-SiC – New allotrope of 2D silicon carbide,” Computational Materials Science. 2019. link Times cited: 6 USED (low confidence) W. Li, E. Hahn, X. Yao, T. Germann, and X. Zhang, “Shock induced damage and fracture in SiC at elevated temperature and high strain rate,” Acta Materialia. 2019. link Times cited: 42 USED (low confidence) S. Gur, M. Sadat, G. Frantziskonis, S. Bringuier, L. Zhang, and K. Muralidharan, “The effect of grain-size on fracture of polycrystalline silicon carbide: A multiscale analysis using a molecular dynamics-peridynamics framework,” Computational Materials Science. 2019. link Times cited: 23 USED (low confidence) B. Zhu, D. Zhao, and H. Zhao, “A study of deformation behavior and phase transformation in 4H-SiC during nanoindentation process via molecular dynamics simulation,” Ceramics International. 2019. link Times cited: 54 USED (low confidence) B. Zhu, D. Zhao, Y. Tian, S. Wang, H. Zhao, and J. Zhang, “Study on the deformation mechanism of spherical diamond indenter and its influence on 3C-SiC sample during nanoindentation process via molecular dynamics simulation,” Materials Science in Semiconductor Processing. 2019. link Times cited: 28 USED (low confidence) F. Elahi, L. Ma, and Z. Hossain, “Heterogeneity governs diameter-dependent toughness and strength in SiC nanowires,” Physical Review B. 2018. link Times cited: 10 USED (low confidence) A. Utkin, V. M. Fomin, and V. Utkin, “Silicon carbide at high-velocity impact: Influence of cluster size.” 2018. link Times cited: 1 Abstract: In the present study, using the molecular dynamics method, w… read moreAbstract: In the present study, using the molecular dynamics method, we investigated the impact interaction of a spherical cluster of 3C-SiC silicon carbide with a rigid wall at a wide range of velocities. The influence of cluster size on the fracture process was analyzed.In the present study, using the molecular dynamics method, we investigated the impact interaction of a spherical cluster of 3C-SiC silicon carbide with a rigid wall at a wide range of velocities. The influence of cluster size on the fracture process was analyzed. read less USED (low confidence) S. Zhao et al., “Shock-induced amorphization in silicon carbide,” Acta Materialia. 2018. link Times cited: 64 USED (low confidence) G. Xiao, M. Ren, and H. Hong, “50 Million Atoms Scale Molecular Dynamics Modelling on a Single Consumer Graphics Card,” Adv. Eng. Softw. 2018. link Times cited: 7 USED (low confidence) P. Rajak, R. Kalia, A. Nakano, and P. Vashishta, “Faceting, Grain Growth, and Crack Healing in Alumina.,” ACS nano. 2018. link Times cited: 11 Abstract: Reactive molecular dynamics simulations are performed to stu… read moreAbstract: Reactive molecular dynamics simulations are performed to study self-healing of cracks in Al2O3 containing core/shell SiC/SiO2 nanoparticles. These simulations are carried out in a precracked Al2O3 under mode 1 strain at 1426 °C. The nanoparticles are embedded ahead of the precrack in the Al2O3 matrix. When the crack begins to propagate at a strain of 2%, the nanoparticles closest to the advancing crack distort to create nanochannels through which silica flows toward the crack and stops its growth. At this strain, the Al2O3 matrix at the interface of SiC/SiO2 nanoparticles forms facets along the prismatic (A) ⟨2̅110⟩ and prismatic (M) ⟨1̅010⟩ planes. These facets act as nucleation sites for the growth of multiple secondary amorphous grains in the Al2O3 matrix. These grains grow with an increase in the applied strain. Voids and nanocracks form in the grain boundaries but are again healed by diffusion of silica from the nanoparticles. read less USED (low confidence) I. Peivaste, G. Alahyarizadeh, A. Minuchehr, and M. Aghaie, “Comparative study on mechanical properties of three different SiC polytypes (3C, 4H and 6H) under high pressure: First-principle calculations,” Vacuum. 2018. link Times cited: 18 USED (low confidence) C. Caliendo and M. Hamidullah, “Pressure sensing with zero group velocity lamb modes in self-supported a-SiC/c-ZnO membranes,” Journal of Physics D: Applied Physics. 2018. link Times cited: 12 Abstract: The propagation of the Lamb modes along a-SiC/c-ZnO thin sup… read moreAbstract: The propagation of the Lamb modes along a-SiC/c-ZnO thin supported composite structures was simulated for different ZnO and a-SiC layer thicknesses and electrical boundary conditions. The phase and group velocity, the field profile and the electroacoustic coupling coefficient dispersion curves of the Lamb modes travelling along the composite plate were calculated for different layers thicknesses. Zero group velocity (ZGV) points were identified which group velocity vanishes while the phase velocity remains finite, at specific layers thickness values. ZGV resonators (ZGVRs) were designed that consist in only one interdigital transducer and no grating reflectors at its sides. The finite element method analysis was performed to investigate the strain, stress and internal pressure the a-SiC/ZnO plate experiences when subjected to an external uniform differential pressure in the 1–10 kPa range. The ZGVR pressure sensitivity, i.e. the relative frequency shift per unit pressure change, was found to be mostly affected by the change in the membrane thickness induced by the pressure. A pressure sensitivity of 9 ppm kPa−1, in the 4–10 kPa range, was predicted for the a-SiC(1 µm)/ZnO(1 µm) ZGV-based pressure sensor. The feasibility of high-frequency micro-pressure sensors based on a-SiC and ZnO thin film technology was demonstrated by the present simulation study. read less USED (low confidence) F. Ebrahem, F. Bamer, and B. Markert, “The influence of the network topology on the deformation and fracture behaviour of silica glass: A molecular dynamics study,” Computational Materials Science. 2018. link Times cited: 33 USED (low confidence) H. Xiang et al., “Molecular dynamics simulation for orientation dependence of deformations in monocrystalline AlN during nanoindentation,” Ceramics International. 2018. link Times cited: 17 USED (low confidence) P. S. Branicio, J. Zhang, J. Rino, A. Nakano, R. Kalia, and P. Vashishta, “Plane shock loading on mono- and nano-crystalline silicon carbide,” Applied Physics Letters. 2018. link Times cited: 21 Abstract: The understanding of the nanoscale mechanisms of shock damag… read moreAbstract: The understanding of the nanoscale mechanisms of shock damage and failure in SiC is essential for its application in effective and damage tolerant coatings. We use molecular-dynamics simulations to investigate the shock properties of 3C-SiC along low-index crystallographic directions and in nanocrystalline samples with 5 nm and 10 nm grain sizes. The predicted Hugoniot in the particle velocity range of 0.1 km/s–6.0 km/s agrees well with experimental data. The shock response transitions from elastic to plastic, predominantly deformation twinning, to structural transformation to the rock-salt phase. The predicted strengths from 12.3 to 30.9 GPa, at the Hugoniot elastic limit, are in excellent agreement with experimental data. read less USED (low confidence) S. Sun et al., “Molecular dynamics simulation in single crystal 3C-SiC under nanoindentation: Formation of prismatic loops,” Ceramics International. 2017. link Times cited: 41 USED (low confidence) H. Xiang, H. Li, and X. Peng, “Comparison of different interatomic potentials for MD simulations of AlN,” Computational Materials Science. 2017. link Times cited: 21 USED (low confidence) D. Talwar, “On the pressure-dependent phonon characteristics and anomalous thermal expansion coefficient of 3C-SiC,” Materials Science and Engineering B-advanced Functional Solid-state Materials. 2017. link Times cited: 13 USED (low confidence) A. Kubo, S. Nagao, and Y. Umeno, “Molecular dynamics study of deformation and fracture in SiC with angular dependent potential model,” Computational Materials Science. 2017. link Times cited: 7 USED (low confidence) W. H. Li, X. Yao, P. S. Branicio, X. Zhang, and N. B. Zhang, “Shock-induced spall in single and nanocrystalline SiC,” Acta Materialia. 2017. link Times cited: 46 USED (low confidence) A. Utkin and V. M. Fomin, “Molecular dynamics study of silicon carbide properties under external dynamic loading.” 2017. link Times cited: 6 Abstract: In this study, molecular dynamic simulations of high-velocit… read moreAbstract: In this study, molecular dynamic simulations of high-velocity impact of a spherical 3C-SiC cluster, with a wide range of velocities (from 100 to 2600 m/s) and with a rigid wall, were performed. The analysis of the final structure shows that no structural phase transformation occurred in the material, despite the high pressure during the collision process.In this study, molecular dynamic simulations of high-velocity impact of a spherical 3C-SiC cluster, with a wide range of velocities (from 100 to 2600 m/s) and with a rigid wall, were performed. The analysis of the final structure shows that no structural phase transformation occurred in the material, despite the high pressure during the collision process. read less USED (low confidence) S. F. Ferdous and A. Adnan, “Mode-I Fracture Toughness Prediction of Diamond at the Nanoscale,” Journal of Nanomechanics and Micromechanics. 2017. link Times cited: 10 Abstract: AbstractIn this paper, the fracture process of nanoscale dia… read moreAbstract: AbstractIn this paper, the fracture process of nanoscale diamond is analyzed using atomistic simulations and fracture toughness obtained using four different continuum fracture-mechanics theories. ... read less USED (low confidence) Q. Zhao, Z. Zhang, Y. Li, and X. Ouyang, “The mechanical and thermodynamic properties of β-Si1−xC,” RSC Advances. 2017. link Times cited: 10 Abstract: By using the first-principles calculation method based on de… read moreAbstract: By using the first-principles calculation method based on density functional theory (DFT), we investigated the stability, mechanical properties and thermodynamic performance of the carbon-rich β-Si1−xC. Our results show that the volume of the β-Si1−xC crystal decreases when the x value increases, while the density of β-Si1−xC increases when the x value increases. When the x value is smaller than 0.8148, the formation energy of β-Si1−xC increases when the x value increases, whereas when the x value is larger than 0.8148, the formation energy decreases when the x value increases.The binding energy value of β-Si1−xC declines with the increase of x value, which indicates that the stability of β-Si1−xC decreased as the x value increases. The bulk modulus, shear modulus and Young modulus increase upon increasing the x value, but the Poisson’s ratio of β-Si1−xC decreases when the x value increases. There is a nearly linear relationship between the thermodynamic properties of β-Si1−xC and the x value, and the change in the thermodynamic properties is mainly due to the change in the lattice vibration. Our results provide theoretical support for the development of β-SiC. read less USED (low confidence) H. Xiang et al., “Molecular dynamics simulation of AlN thin films under nanoindentation,” Ceramics International. 2017. link Times cited: 46 USED (low confidence) Z.-L. Liu, R. Li, X.-L. Zhang, N. Qu, and L. Cai, “Direct anharmonic correction method by molecular dynamics,” Comput. Phys. Commun. 2017. link Times cited: 3 USED (low confidence) D. Talwar, L. Wan, T. Cc, and F. Zc, “Assessing Biaxial Stress and Strain in 3C-SiC/Si (001) by RamanScattering Spectroscopy,” Journal of Material Sciences & Engineering. 2017. link Times cited: 5 Abstract: Highly strained 3C-SiC/Si (001) epilayers of different thick… read moreAbstract: Highly strained 3C-SiC/Si (001) epilayers of different thicknesses (0.1 μm-12.4 μm) prepared in a vertical reactor configuration by chemical vapor deposition (V-CVD) method were examined using Raman scattering spectroscopy (RSS). In the near backscattering geometry, our RSS results for “as-grown” epilayers revealed TO- and LO-phonon bands shifting towards lower frequencies by approximately ~2 cm-1 with respect to the “free-standing” films. Raman scattering data of optical phonons are carefully analyzed by using an elastic deformation theory with inputs of hydrostatic-stress coefficients from a realistic lattice dynamical approach that helped assess biaxial stress, inplane tensile- and normal compressive-strain, respectively. In each sample, the estimated value of strain is found at least two order of magnitude smaller than the one expected from lattice mismatch between the epilayer and substrate. This result has provided a strong corroboration to our recent average-t-matrix Green’s function theory of impurity vibrational modes – indicating that the high density of intrinsic defects at the 3C-SiC/Si interface are possily responsible for releasing the misfit stresses and strains. Unlike others, our RSS study in “as-grown” 3C-SiC/Si (001) has reiterated the fact that for ultrathin epilayers (d<0.4 μm) the optical modes of 3C-SiC are markedly indistinctive. The mechanism responsible for this behavior is identified and discussed. PACS: 78.20.-e 63.20.Pw 63.20.D. read less USED (low confidence) M. Tavakol, M. Mahnama, and R. Naghdabadi, “Shock wave sintering of Al/SiC metal matrix nano-composites: A molecular dynamics study,” Computational Materials Science. 2016. link Times cited: 28 USED (low confidence) C. Tomas, I. Suarez-Martinez, and N. Marks, “Graphitization of amorphous carbons: A comparative study of interatomic potentials,” Carbon. 2016. link Times cited: 160 USED (low confidence) W. H. Li and X. Yao, “The spallation of single crystal SiC: The effects of shock pulse duration,” Computational Materials Science. 2016. link Times cited: 13 USED (low confidence) T. Taguchi, S. Yamamoto, K. Kodama, and H. Asaoka, “Synthesis of heterostructured SiC and C–SiC nanotubes by ion irradiation-induced changes in crystallinity,” Carbon. 2015. link Times cited: 11 USED (low confidence) G. Xiao, S. To, and G. Zhang, “A study of chip formation in ductile-regime machining of 6H silicon carbide by molecular dynamics,” International Journal of Nanomanufacturing. 2015. link Times cited: 10 Abstract: Much effort have been devoted to the ductile regime machinin… read moreAbstract: Much effort have been devoted to the ductile regime machining of silicon carbide (SiC) in recent years. However, a thorough understanding on the mechanism of chip formation has not been achieved. In this study, large scale molecular dynamics simulations are performed to investigate the ductile-regime machining of 6H SiC. It is found that the mechanism of chip formation transforms from shearing to extrusion when the tool rake angle varies from 0° to −40°. The nature of plastic deformation is slipping processes on the basal slip system of 6H SiC and shearing along several inclined planes. Under a rake angle of −40°, a 'pseudo edge' is observed in front of the cutting edge throughout the cutting process. Under a rake angle of −20', a periodic process of formation and vanishing of 'pseudo edge' is observed. The formation of 'pseudo edge' leads to a decrease in the principle cutting force, and its vanishing is followed by increase of principle cutting force. read less USED (low confidence) G. Xiao, S. To, and G. Zhang, “The mechanism of ductile deformation in ductile regime machining of 6H SiC,” Computational Materials Science. 2015. link Times cited: 84 USED (low confidence) W. Lee, X. Yao, W. Jian, and Q. Han, “High-velocity shock compression of SiC via molecular dynamics simulation,” Computational Materials Science. 2015. link Times cited: 25 USED (low confidence) D. Talwar, “Probing optical, phonon, thermal and defect properties of 3C–SiC/Si (001),” Diamond and Related Materials. 2015. link Times cited: 11 USED (low confidence) R. Li et al., “He-vacancy interaction and multiple He trapping in small void of silicon carbide,” Journal of Nuclear Materials. 2015. link Times cited: 27 USED (low confidence) I. Ovid’ko and N. Skiba, “Generation of nanoscale deformation twins at locally distorted grain boundaries in nanomaterials,” International Journal of Plasticity. 2014. link Times cited: 28 USED (low confidence) B. Chen et al., “Deformation-induced phase transformation in 4H-SiC nanopillars,” Acta Materialia. 2014. link Times cited: 17 USED (low confidence) E. Neyts, M. Yusupov, C. Verlackt, and A. Bogaerts, “Computer simulations of plasma–biomolecule and plasma–tissue interactions for a better insight in plasma medicine,” Journal of Physics D: Applied Physics. 2014. link Times cited: 42 Abstract: Plasma medicine is a rapidly evolving multidisciplinary fiel… read moreAbstract: Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficult—if not impossible—to obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasma–biomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field. read less USED (low confidence) Y.-D. Gao, F. Zhang, and W. Zhang, “The Electronic and Structural Properties of 3C-SiC: A First-Principles Study,” Advanced Materials Research. 2014. link Times cited: 3 Abstract: We investigate geometric structure, electronic structure and… read moreAbstract: We investigate geometric structure, electronic structure and ground properties of 3C-SiC as obtained form first-principles calculations based on density functional theory with the LDA, GGA, B3LYP and HSE06 method. After comparative analysis of the total energy, band structure, density of states and the bulk modulus, we found that 3C-SiC was an indirect band gap semiconductor, the top of valence band was located at Γ point, and the bottom of conduction band was located at X point. The indirect band gap of 3C-SiC calculated by LDA, GGA, B3LYP and HSE06 was 1.34 eV, 1.44 eV, 2.88 eV and 2.26 eV, respectively. Especially for B3LYP and HSE06 methods which clearly calculated the energy splitting and the energy dispersion of both the top of valence band and the bottom of conduction band was in well agreement with the experimental data. These results will provide theoretical basis for the design and application of SiC materials. read less USED (low confidence) S. Goel, “The current understanding on the diamond machining of silicon carbide,” Journal of Physics D: Applied Physics. 2014. link Times cited: 139 Abstract: The Glenn Research Centre of NASA, USA (www.grc.nasa.gov/WWW… read moreAbstract: The Glenn Research Centre of NASA, USA (www.grc.nasa.gov/WWW/SiC/, silicon carbide electronics) is in pursuit of realizing bulk manufacturing of silicon carbide (SiC), specifically by mechanical means. Single point diamond turning (SPDT) technology which employs diamond (the hardest naturally-occurring material realized to date) as a cutting tool to cut a workpiece is a highly productive manufacturing process. However, machining SiC using SPDT is a complex process and, while several experimental and analytical studies presented to date aid in the understanding of several critical processes of machining SiC, the current knowledge on the ductile behaviour of SiC is still sparse. This is due to a number of simultaneously occurring physical phenomena that may take place on multiple length and time scales. For example, nucleation of dislocation can take place at small inclusions that are of a few atoms in size and once nucleated, the interaction of these nucleations can manifest stresses on the micrometre length scales. The understanding of how these stresses manifest during fracture in the brittle range, or dislocations/phase transformations in the ductile range, is crucial to understanding the brittle–ductile transition in SiC. Furthermore, there is a need to incorporate an appropriate simulation-based approach in the manufacturing research on SiC, owing primarily to the number of uncertainties in the current experimental research that includes wear of the cutting tool, poor controllability of the nano-regime machining scale (effective thickness of cut), and coolant effects (interfacial phenomena between the tool, workpiece/chip and coolant), etc. In this review, these two problems are combined together to posit an improved understanding on the current theoretical knowledge on the SPDT of SiC obtained from molecular dynamics simulation. read less USED (low confidence) Y. Han and V. Tomar, “An ab initio study of the structure–strength correlation in impact damaged SiC grain boundaries,” Computational Materials Science. 2014. link Times cited: 4 USED (low confidence) Z. Wang, H. Guan, and K. Bi, “Thermal Conductivity of Hexagonal SiC Nanowire by Nonequilibrium Molecular Dynamics Simulations,” Applied Mechanics and Materials. 2014. link Times cited: 0 Abstract: Using nonequilibrium Molecular Dynamics method, thermal prop… read moreAbstract: Using nonequilibrium Molecular Dynamics method, thermal properties of hexagonal 4H-SiC and 6H-SiC nanowires are investigated. The quantum errors between realistic temperatures and Molecular dynamics temperatures are rectified based on Density Functional Theory. Thermal conductivities of 4H-SiC and 6H-SiC nanowires are both simulated from 50K to 800K. The scale effect on the thermal conductivity of nanowire is also investigated by varying the nanowires length from 10nm to 130nm. Results indicate, if the length of phonon mean free path is shorter than that of nanowire, phonon-surface scattering will surpass boundary scattering to contribute thermal resistances. Therefore, the thermal conductivity of 4H-SiC or 6H-SiC nanowire is mainly determined by the comparability between the length of nanowires and phonon mean free path. read less USED (low confidence) Y. Sun, S. Izumi, S. Sakai, K. Yagi, and H. Nagasawa, “Core element effects on dislocation nucleation in 3C–SiC: Reaction pathway analysis,” Computational Materials Science. 2013. link Times cited: 11 USED (low confidence) J. Zhang et al., “Superplastic nanocrystalline ceramics at room temperature and high strain rates,” Scripta Materialia. 2013. link Times cited: 19 USED (low confidence) Z. Wang, H. Cao, and H. Guan, “Molecular Dynamics Simulation of Thermal Conductivity of 3C-SiC Nanowire,” Advanced Materials Research. 2013. link Times cited: 0 Abstract: SiC is one of the most important third-generation semiconduc… read moreAbstract: SiC is one of the most important third-generation semiconductors, which has important application value. Based on the nonequilibrium Molecular Dynamics method, a model of 3C-SiC nanowire is proposed, and thermal transport under different temperatures is investigated. The results show about 200K the thermal conductivity of 3C-SiC nanowire approaches to the peak 7.84W/m.K. read less USED (low confidence) I. Szlufarska, K. Ramesh, and D. Warner, “Simulating Mechanical Behavior of Ceramics Under Extreme Conditions,” Annual Review of Materials Research. 2013. link Times cited: 14 Abstract: The mechanical behavior of ceramics in extreme environments … read moreAbstract: The mechanical behavior of ceramics in extreme environments can be qualitatively different from that observed at ambient conditions and at typical loading rates. For instance, during shock loading the fracture of ceramics is not controlled by the largest flaw. Computer simulations play an increasingly important role in understanding and predicting material behavior, in particular under conditions in which experiments might be challenging or expensive. Here, we review the strengths and limitations of simulation techniques that are most commonly used to model the mechanical behavior of ceramics. We discuss specific application areas of simulations, focusing on the effects of high strain rate, confined deformation volume, altered material chemistry, and high temperature. We conclude by providing examples of future opportunities for modeling studies in this field. read less USED (low confidence) H. Li, J. Zhu, Z. Wang, Z. Song, and H. Chen, “Asymmetrical diffusion at interfaces of Mg/SiC multilayers,” Optical Materials Express. 2013. link Times cited: 12 Abstract: Interfacial structure of Mg/SiC multilayers as extreme ultra… read moreAbstract: Interfacial structure of Mg/SiC multilayers as extreme ultra-violet reflectors was studied along with Mg/Si and Mg/C multilayers by means of x-ray reflectometry, x-ray diffraction, x-ray photoemission spectroscopy, and transmission electron microscopy. The interfacial diffusion in the Mg/SiC multilayer is found asymmetrical as the interlayers formed at SiC-on-Mg interfaces (2.5 nm) are much thicker than those at Mg-on-SiC interfaces (1.0 nm). Contrary asymmetry is found in the Mg/Si and Mg/C multilayers. An explanation of this phenomenon is suggested based on the investigation results. Our findings may result in improved reflectance of Mg/SiC multilayers by inserting diffusion barriers at the more diffused interfaces. read less USED (low confidence) M. Backman et al., “Molecular dynamics simulations of swift heavy ion induced defect recovery in SiC,” Computational Materials Science. 2013. link Times cited: 77 USED (low confidence) X. Luo, S. Goel, and R. Reuben, “A quantitative assessment of nanometric machinability of major polytypes of single crystal silicon carbide,” Journal of The European Ceramic Society. 2012. link Times cited: 137 USED (low confidence) Y. Katoh, L. Snead, I. Szlufarska, and W. J. Weber, “Radiation effects in SiC for nuclear structural applications,” Current Opinion in Solid State & Materials Science. 2012. link Times cited: 317 USED (low confidence) M.-J. Huang and T.-M. Chang, “Thermal transport within quantum-dot nanostructured semiconductors,” International Journal of Heat and Mass Transfer. 2012. link Times cited: 6 USED (low confidence) C. Caliendo, “Theoretical investigation of high velocity, temperature compensated Rayleigh waves along AlN/SiC substrates for high sensitivity mass sensors,” Applied Physics Letters. 2012. link Times cited: 24 Abstract: The operation of electroacoustic devices based on surface ac… read moreAbstract: The operation of electroacoustic devices based on surface acoustic waves (SAW) propagation along β-SiC/AlN and amorphous-SiC/AlN substrates is theoretically studied with respect to the AlN film thickness, the SAW propagation direction, temperature and electric boundary conditions. GHz-range, enhanced electroacoustic coupling coefficient, temperature compensated around 20 °C electroacoustic devices are the advantages of SiC/AlN composite structures. These structures are also suitable for the implementation of sensors with improved performances with respect to SAW devices based on bulk single crystal piezoelectric substrates. The structures feasibility was confirmed by structural investigation and quantitative analysis of sputtered amorphous-SiC and AlN films on Si substrates. read less USED (low confidence) D. B. Hondongwa, L. R. Olasov, B. Daly, S. King, and J. Bielefeld, “Thermal conductivity and sound velocity measurements of plasma enhanced chemical vapor deposited a-SiC:H thin films,” Thin Solid Films. 2011. link Times cited: 21 USED (low confidence) I. Ovid’ko and A. Sheinerman, “Nanoscale rotational deformation in solids at high stresses,” Applied Physics Letters. 2011. link Times cited: 20 Abstract: A special physical mode of plastic flow and nanograin format… read moreAbstract: A special physical mode of plastic flow and nanograin formation in nanocrystalline and polycrystalline solids deformed at high stresses is suggested and theoretically described. The mode represents the nanoscale rotational deformation (NRD) occurring through the collective events of ideal nanoscale shear in solids. We calculated its stress and energy characteristics. It is found that NRD can effectively occur in nanocrystalline and polycrystalline solids during dynamic loading. read less USED (low confidence) H. Zhang, “The properties of Shockley partials in crystalline cubic silicon carbide (3C-SiC): Core width and Peierls stress,” Physica B-condensed Matter. 2011. link Times cited: 9 USED (low confidence) J. Rino and H. Tsuzuki, “An interatomic potential for aluminum arsenide: A molecular dynamics study,” Computational Materials Science. 2010. link Times cited: 3 USED (low confidence) P. S. Branicio and D. Srolovitz, “Local stress calculation in simulations of multicomponent systems,” J. Comput. Phys. 2009. link Times cited: 48 USED (low confidence) H. Pan and X. Si, “Molecular dynamics simulations of diameter dependence tensile behavior of silicon carbide nanotubes,” Physica B-condensed Matter. 2009. link Times cited: 28 USED (low confidence) N. Cherkashin et al., “On the influence of elastic strain on the accommodation of carbon atoms into substitutional sites in strained Si:C layers grown on Si substrates,” Applied Physics Letters. 2009. link Times cited: 12 Abstract: Measurements of strain and composition are reported in tensi… read moreAbstract: Measurements of strain and composition are reported in tensile strained 10- and 30-nm-thick Si:C layers grown by chemical vapor deposition on a Si (001) substrate. Total carbon concentration varies from 0.62% to 1.97%. Strain measurements were realized by high-resolution x-ray diffraction, convergent-beam electron diffraction, and geometric phase analysis of high-resolution transmission electron microscopy cross-sectional images. Raman spectroscopy was used for the deduction of the substitutional concentration. We demonstrate that in addition to the growth conditions, strain accumulating during deposition, thus depending on a layer thickness, has an influence on the final substitutional carbon composition within a strained Si:C layer. read less USED (low confidence) E. Konstantinova, M. Bell, and V. Anjos, “Ab initio calculations of some electronic and elastic properties for SiC polytypes,” Intermetallics. 2008. link Times cited: 28 USED (low confidence) Z. Wang, X. Zu, F. Gao, and W. J. Weber, “Atomistic simulations of the mechanical properties of silicon carbide nanowires,” Physical Review B. 2008. link Times cited: 69 Abstract: Molecular dynamics methods using the Tersoff bond-order pote… read moreAbstract: Molecular dynamics methods using the Tersoff bond-order potential are performed to study the nanomechanical behavior of [111]-oriented β-SiC nanowires under tension, compression, torsion, combined tension-torsion and combined compression-torsion. Under axial tensile strain, the bonds of the nanowires are just stretched before the failure of nanowires by bond breakage. The failure behavior is found to depend on size and temperatures. Under axial compressive strain, the collapse of the SiC nanowires by yielding or column buckling mode depends on the length and diameters of the nanowires, and the latter is consistent with the analysis of equivalent continuum structures using Euler buckling theory. The nanowires collapse through a phase transformation from crystal to amorphous structure in several atomic layers under torsion strain. Under combined loading the failure and buckling modes are not affected by the torsion with a small torsion rate, but the critical stress decreases with increasing the torsion rate. Torsion buckling occurs before the failure and buckling with a big torsion rate. Plastic deformation appears in the buckling zone with further increasing the combined loading. read less USED (low confidence) C. Zhang, R. Kalia, A. Nakano, and P. Vashishta, “Hypervelocity impact induced deformation modes in α-alumina,” Applied Physics Letters. 2007. link Times cited: 27 Abstract: Hypervelocity impact deformation mechanisms of α-alumina are… read moreAbstract: Hypervelocity impact deformation mechanisms of α-alumina are studied using 540×106 atom molecular dynamics simulation on massively parallel computers. The projectile impact on the (0001) surface of α-alumina at 18km∕s exhibits a fundamentally different symmetry of the deformation patterns from those under lower strain rates. The simulation reveals a sequence of atomistic deformation mechanisms following localized melting and amorphization. These include pyramidal slips, basal slips and twins, rhombohedral twins, and twins along the {01¯11}. Some of these deformation patterns are not observed under lower impact velocities. read less USED (low confidence) Y. Liu, Y. Zhou, D. Jia, Z. Yang, D. Li, and B. Liu, “Unveiling structural features and mechanical properties of amorphous Si2BC3N by density functional theory,” Journal of Materials Science & Technology. 2023. link Times cited: 1 USED (low confidence) A. Utkin, V. Fomin, and V. Utkin, “Molecular dynamics study of high-velocity impact of silicon carbide nanorod,” ACTUAL PROBLEMS OF CONTINUUM MECHANICS: EXPERIMENT, THEORY, AND APPLICATIONS. 2023. link Times cited: 0 USED (low confidence) L. Xue et al., “Study of deformation mechanism of structural anisotropy in 4H–SiC film by nanoindentation,” Materials Science in Semiconductor Processing. 2022. link Times cited: 5 USED (low confidence) L. Zhao, J. Zhang, J. Zhang, and A. Hartmaier, “Atomistic investigation of machinability of monocrystalline 3C–SiC in elliptical vibration-assisted diamond cutting,” Ceramics International. 2021. link Times cited: 51 USED (low confidence) A. Utkin, V. M. Fomin, and E. Golovneva, “Parallel molecular dynamics for silicon and silicon carbide: MPI, CUDA and CUDA-MPI implementation.” 2020. link Times cited: 2 USED (low confidence) K. Liu, H. Wang, and X. Zhang, “Molecular Dynamics Simulation of Ductile Mode Cutting,” Springer Series in Advanced Manufacturing. 2019. link Times cited: 1 USED (low confidence) G. Domingues, A. Monthe, S. Guévelou, and B. Rousseau, “Study by molecular dynamics of the influence of temperature and pressure on the optical properties of undoped 3C-SiC structures,” Journal of Quantitative Spectroscopy & Radiative Transfer. 2018. link Times cited: 5 USED (low confidence) G. Xiao, S. To, and G. Zhang, “Molecular dynamics modelling of brittle–ductile cutting mode transition: Case study on silicon carbide,” International Journal of Machine Tools & Manufacture. 2015. link Times cited: 110 USED (low confidence) J. Zhang and P. S. Branicio, “Molecular Dynamics Simulations of Plane Shock Loading in SiC,” Procedia Engineering. 2014. link Times cited: 18 USED (low confidence) J. Fan and P. Chu, “General Properties of Bulk SiC.” 2014. link Times cited: 13 USED (low confidence) P. S. Branicio and J. Zhang, “Atomistic Modeling of Shock Loading in SiC Ceramics,” MRS Proceedings. 2013. link Times cited: 3 Abstract: Large scale molecular-dynamics simulations of plane shock lo… read moreAbstract: Large scale molecular-dynamics simulations of plane shock loading in SiC are performed to reveal the interplay between shock-induced compaction, structural phase transformation (SPT) and plastic deformation. The shock profile is calculated for a wide range of particle velocity from 0.1 km/s to 6.0 km/s. Single crystalline models indicate no induced plasticity or SPT for shock loading below 2.0 km/s. For intermediate particle velocity, between 2.0 km/s and 4.5 km/s the generated shock wave splits into an elastic precursor and a zinc blende to rocksalt structural transformation wave. That is induced by the increase in shock pressure to over 90 GPa and results in a steep increase of density from 3.21 g/cm 3 to ∼4.65 g/cm 3 . For particle velocity greater than 4.5 km/s a single overdriven transformation shock wave is generated. These simulation results provide an atomistic view of the dynamic effects of shock impact on single crystal high-strength ceramics. read less NOT USED (low confidence) Y. Qin, C. Zheng, H. Jin, S. Xu, J. Zhang, and X. Li, “The effects of vacancies and fission products on the structures and properties of β-SiC: A first-principles study,” Journal of Materials Research and Technology. 2023. link Times cited: 0 NOT USED (low confidence) S. B. O. Guifo et al., “Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon–Carbon Composite Anode Materials in Lithium-Ion Batteries,” The Journal of Physical Chemistry C. 2023. link Times cited: 4 NOT USED (low confidence) C. Ribeiro-Silva, A. Picinin, J. Rino, M. G. Menezes, and R. Capaz, “Temperature effects on the structural phase transitions of gallium phosphide,” Computational Materials Science. 2019. link Times cited: 7 NOT USED (low confidence) J. Amraei, J. E. Jam, B. Arab, and R. Firouz-Abadi, “Effect of interphase zone on the overall elastic properties of nanoparticle-reinforced polymer nanocomposites,” Journal of Composite Materials. 2018. link Times cited: 24 Abstract: In the current work, the effect of interphase region on the … read moreAbstract: In the current work, the effect of interphase region on the mechanical properties of polymer nanocomposites reinforced with nanoparticles is studied. For this purpose, a closed-form interphase model as a function of radial distance based on finite-size representative volume element is suggested to estimate the mechanical properties of particle-reinforced nanocomposites. The effective Young’s and shear moduli of thermoplastic polycarbonate-based nanocomposites for a wide range of sizes and volume fractions of silicon carbide nanoparticles are investigated using the proposed interphase model and molecular dynamics simulations. In order to investigate the effect of particle size, several unit cells of the same volume fraction, but with different particle radii have been considered. The micromechanics-based homogenization results are in good agreement with the results of molecular dynamics simulations for all models. This study demonstrates that the suggested micromechanical interphase model has the capacity to estimate effective mechanical properties of polymer-based nanocomposites reinforced with spherical inclusions. read less NOT USED (low confidence) S. Volz, “Relevant Semiempirical Potentials for Phonon Properties.” 2016. link Times cited: 1 NOT USED (low confidence) N. Rajabbeigi, B. Elyassi, T. Tsotsis, and M. Sahimi, “Molecular pore-network model for nanoporous materials. I: Application to adsorption in silicon-carbide membranes,” Journal of Membrane Science. 2009. link Times cited: 21 NOT USED (high confidence) F. Bamer, F. Ebrahem, B. Markert, and B. Stamm, “Molecular Mechanics of Disordered Solids,” Archives of Computational Methods in Engineering. 2023. link Times cited: 5 NOT USED (high confidence) Y. Xie, J. Vandermause, S. Ramakers, N. Protik, A. Johansson, and B. Kozinsky, “Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC,” npj Computational Materials. 2022. link Times cited: 14 NOT USED (high confidence) G. Favaro et al., “Measurement and Simulation of Mechanical and Optical Properties of Sputtered Amorphous SiC Coatings,” Physical Review Applied. 2022. link Times cited: 1 Abstract: In this work We report on the extensive characterization of … read moreAbstract: In this work We report on the extensive characterization of amorphous silicon carbide (a-SiC) coatings prepared by physical deposition methods. We compare the results obtained on two different sputtering systems (a standard RF magnetron sputtering and a ion-beam assisted sputtering) to seize the impact of two different setups on the repeatably of the results. After a thorough characterization of structural, morphological, and compositional characteristics of the prepared samples, we focus on a detailed study of the optical and mechanical losses in those materials. 1 ar X iv :2 20 2. 04 45 8v 1 [ ph ys ic s. in sde t] 9 F eb 2 02 2 Mechanical losses are further investigated from a microscopic point of view by comparing our experimental results with molecular dynamic simulations of the amorphous SiC structure: first we define a protocol to generate a numerical model of the amorphous film, capturing the main features of the real system; then we simulate its dynamical behaviour upon deformation in order to obtain its mechanical response. Our results are discussed within the perspective application of a-SiC as an optical material for high-precision optical experiments and in particular in gravitational wave interferometry. read less NOT USED (high confidence) Q. Xu, N. Salles, J. Chevalier, and J. Amodeo, “Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties,” Modelling and Simulation in Materials Science and Engineering. 2022. link Times cited: 3 Abstract: Aluminum oxide (α-Al2O3) is known as one of the major cerami… read moreAbstract: Aluminum oxide (α-Al2O3) is known as one of the major ceramic oxide and is currently used for its advanced mechanical properties. Nowadays, it requires a more in-depth description at small-scales especially for applications in the fields of nanocrystalline ceramic fabrication and nanomechanics. In this study, we investigate the transferability of several types of interatomic potentials including rigid ion, 2/3-body and many-body variable charge models. In particular, a special attention is paid to the material properties that are the most relevant for nanomechanical applications such as lattice properties, surface and stacking fault energies as well as dislocation modeling. Simulation outcomes are compared to reliable DFT simulations and most up-to-date experiments available from the literature. read less NOT USED (high confidence) M. Krief and Y. Ashkenazy, “Calculation of elastic constants of embedded-atom-model potentials in the NVT ensemble.,” Physical review. E. 2021. link Times cited: 1 Abstract: A method for the calculation of elastic constants in the NVT… read moreAbstract: A method for the calculation of elastic constants in the NVT ensamble using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential is studied in detail. It is shown that, in such NVT MD simulations, the evaluation of elastic constants is robust and accurate because it gives the elastic tensor in a single simulation which converges using a small number of time steps and particles. These results highlight the applicability of this method in (i) the calculation of local elastic constants of nonhomogeneous crystalline materials and (ii) the calibration of interatomic potentials, as a fast and accurate alternative to the common method of explicit deformation, which requires a set of consistent simulations at different conditions. The method is demonstrated for the calculation of the elastic constants of copper in the temperature range of 0-1000 K, and results agree with the target values used for the potential calibration. The various contributions to the values of the elastic constants, namely, the Born, stress fluctuation, and ideal gas terms, are studied as a function of temperature. read less NOT USED (high confidence) A. Kubo and Y. Umeno, “Machine-Learning-Based Atomistic Model Analysis on High-Temperature Compressive Creep Properties of Amorphous Silicon Carbide,” Materials. 2021. link Times cited: 5 Abstract: Ceramic matrix composites (CMCs) based on silicon carbide (S… read moreAbstract: Ceramic matrix composites (CMCs) based on silicon carbide (SiC) are used for high-temperature applications such as the hot section in turbines. For such applications, the mechanical properties at a high temperature are essential for lifetime prediction and reliability design of SiC-based CMC components. We developed an interatomic potential function based on the artificial neural network (ANN) model for silicon-carbon systems aiming at investigation of high-temperature mechanical properties of SiC materials. We confirmed that the developed ANN potential function reproduces typical material properties of the single crystals of SiC, Si, and C consistent with first-principles calculations. We also validated applicability of the developed ANN potential to a simulation of an amorphous SiC through the analysis of the radial distribution function. The developed ANN potential was applied to a series of creep test for an amorphous SiC model, focusing on the amorphous phase, which is expected to be formed in the SiC-based composites. As a result, we observed two types of creep behavior due to different atomistic mechanisms depending on the strain rate. The evaluated activation energies are lower than the experimental values in literature. This result indicates that an amorphous region can play an important role in the creep process in SiC composites. read less NOT USED (high confidence) J. Clayton, M. Guziewski, J. Ligda, R. B. Leavy, and J. Knap, “A Multi-Scale Approach for Phase Field Modeling of Ultra-Hard Ceramic Composites,” Materials. 2021. link Times cited: 7 Abstract: Diamond-silicon carbide (SiC) polycrystalline composite blen… read moreAbstract: Diamond-silicon carbide (SiC) polycrystalline composite blends are studied using a computational approach combining molecular dynamics (MD) simulations for obtaining grain boundary (GB) fracture properties and phase field mechanics for capturing polycrystalline deformation and failure. An authentic microstructure, reconstructed from experimental lattice diffraction data with locally refined discretization in GB regions, is used to probe effects of local heterogeneities on material response in phase field simulations. The nominal microstructure consists of larger diamond and SiC (cubic polytype) grains, a matrix of smaller diamond grains and nanocrystalline SiC, and GB layers encasing the larger grains. These layers may consist of nanocrystalline SiC, diamond, or graphite, where volume fractions of each phase are varied within physically reasonable limits in parametric studies. Distributions of fracture energies from MD tension simulations are used in the phase field energy functional for SiC-SiC and SiC-diamond interfaces, where grain boundary geometries are obtained from statistical analysis of lattice orientation data on the real microstructure. An elastic homogenization method is used to account for distributions of second-phase graphitic inclusions as well as initial voids too small to be resolved individually in the continuum field discretization. In phase field simulations, SiC single crystals may twin, and all phases may fracture. The results of MD calculations show mean strengths of diamond-SiC interfaces are much lower than those of SiC-SiC GBs. In phase field simulations, effects on peak aggregate stress and ductility from different GB fracture energy realizations with the same mean fracture energy and from different random microstructure orientations are modest. Results of phase field simulations show unconfined compressive strength is compromised by diamond-SiC GBs, graphitic layers, graphitic inclusions, and initial porosity. Explored ranges of porosity and graphite fraction are informed by physical observations and constrained by accuracy limits of elastic homogenization. Modest reductions in strength and energy absorption are witnessed for microstructures with 4% porosity or 4% graphite distributed uniformly among intergranular matrix regions. Further reductions are much more severe when porosity is increased to 8% relative to when graphite is increased to 8%. read less NOT USED (high confidence) J. Wu et al., “MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing,” Journal of Materials Chemistry C. 2021. link Times cited: 16 Abstract: We use molecular dynamics (MD) simulation with numerical cha… read moreAbstract: We use molecular dynamics (MD) simulation with numerical characterisation and statistical analysis to study the mechanisms of damage evolution and p-type doping efficiency by aluminum (Al) ion implantation into 3C silicon carbide (SiC) with subsequent annealing. By incorporating the electronic stopping power for implantation, a more accurate description of the atomic-scale mechanisms of damage evolution and distribution in SiC can be obtained. The simulation results show a novel observation that the recrystallization process occurs in the region below the subsurface layer, and develops from amorphous–crystalline interface to the damage center region, which is a new insight into previously published studies. During surface recrystallization, significant compressive stress concentration occurs, and more structural phase transition atoms and dislocations formed at the damage-rich-crystalline interface. Another point of interest is that for low-dose implantation, more implantation-induced defects hamper the doping efficiency. Correspondingly, the correlation between lattice damage and doping efficiency becomes weaker as the implant dose increases under the same annealing conditions. Our simulation also predicts that annealing after high temperature (HT) implantation is more likely to lead to the formation of carbon vacancies (VC). read less NOT USED (high confidence) Y. Li, P. Chen, H. Liu, J. Peng, and N. Luo, “The buckling behavior of single-layer MoS2 sheets on silica substrates,” Journal of Applied Physics. 2021. link Times cited: 7 Abstract: The buckling of a single-layer molybdenum disulfide (SLMoS2)… read moreAbstract: The buckling of a single-layer molybdenum disulfide (SLMoS2) sheet can strongly influence its stability and reliability of MoS2-based nanodevices. In the study, the buckling behavior of SLMoS2 sheets on the silica substrate is investigated by theoretical modeling and molecular dynamics simulation. The difference between the suspended and substrate-supported SLMoS2 sheets is compared. The effect of substrate surface morphology, including the groove and periodic surface microstructure substrate, on the buckling behavior is mainly focused. It is found that the critical strain increases significantly compared with the suspended SLMoS2 sheets due to the introduction of the underlying substrate. The evolution of SLMoS2 sheets on substrates with grooves contains two different paths depending on the groove height and the width. Additionally, both the period and effective contact area of the surface microstructure have direct impacts on the critical strain. The finding of buckling behavior of SLMoS2 sheets on substrates should be helpful for the design of MoS2-based flexible electronic devices. read less NOT USED (high confidence) C.-C. Tseng, C. Chi, H.-J. Tsai, J. Yeh, H. Ouyang, and W. Hsu, “Carbon Encapsulation of High Entropy Alloy Nanoparticles with Extraordinary Coercivity and Saturation at Room Temperature,” Particle & Particle Systems Characterization. 2020. link Times cited: 7 Abstract: Owing to their unique properties and technological potential… read moreAbstract: Owing to their unique properties and technological potential, high entropy alloys (HEAs) have become the subject of great interest in the materials science community. HEAs consist of more than four principle elements in equimolar ratio so their configurational entropy is intrinsically greater than one‐principle element based. The increasing surface energy and chemical tendency toward clustering of like atoms at low dimension, however, make production of HEA‐nanoparticles (HEA‐NPs) extremely difficult. A facile production of HEA‐NPs inside carbon nanotubes and nanoparticles is demonstrated in this work. Electron microscopic and elemental analyses confirm encapsulated to be solution phase; some embrace carbides and form multidomains with chemical composition ranging from quaternary to quinary phase. Multidomains and nonmagnetic centers create hardening thus promoting coercivity significantly at room temperature. Alloying induces electron redistribution into high spin states, accounting for observed high saturation. Configurational entropy of encapsulated HEA‐NPs lies on a range comparable with bulk. read less NOT USED (high confidence) A. Islam, M. S. Islam, N. Ferdous, J. Park, and A. Hashimoto, “Vacancy-induced thermal transport in two-dimensional silicon carbide: a reverse non-equilibrium molecular dynamics study.,” Physical chemistry chemical physics : PCCP. 2020. link Times cited: 23 Abstract: Because of its impressive electrical, thermal, and mechanica… read moreAbstract: Because of its impressive electrical, thermal, and mechanical properties, two-dimensional silicon carbide (2D-SiC) has recently gained tremendous attention in the field of nanoelectronics and optoelectronics. Here, we investigated the effects of various types of defects such as bi-, point-, and mixed-vacancies on the thermal conductivity of 2D-SiC using reverse non-equilibrium molecular dynamics simulation. The effects of temperature variation on the thermal conductivity of vacancy-defected 2D-SiC were also studied. A significant reduction of the thermal conductivity was observed when the concentrations of the vacancies were increased. The point vacancy resulted in the thermal conductivity decreasing more quickly as compared to bi vacancy and mixed vacancy defects. Moreover, increasing the temperature of vacancy-defected 2D-SiC further reduced the thermal conductivity due to a strong phonon-vacancy scattering effect. Because of the introduction of vacancy defects in the acoustic phonon density of states (PDOS), a softening behavior in the intensity of the characteristic peaks is perceived, and with increasing temperature, a frequency shrinking is noted in the PDOS curves, both of which contribute to the reduction of the thermal conductivity. Additionally, rapid softening of the phonon transmission spectrum and increase in entropy were obtained for the point vacancy-defected structure, which clearly confirms our findings at different vacancy concentrations as well as for types of vacancies. These findings are very much imperative for realizing heat dissipation in nano- and optoelectronic devices based on 2D-SiC as well as for demonstrating an effective method for modulating 2D-SiC thermal conductivity through defect engineering. read less NOT USED (high confidence) T. M. L. Nguyen, V. V. Hoang, and H. Nguyen, “Structural evolution of free-standing 2D silicon carbide upon heating,” The European Physical Journal D. 2020. link Times cited: 3 NOT USED (high confidence) E. Scalise, L. Barbisan, A. Sarikov, F. Montalenti, L. Miglio, and A. Marzegalli, “The origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach,” arXiv: Materials Science. 2020. link Times cited: 11 Abstract: 3C-SiC epitaxially grown on Si displays a large wealth of ex… read moreAbstract: 3C-SiC epitaxially grown on Si displays a large wealth of extended defects. In particular, single, double and triple stacking faults (SFs) are observed in several experiments to coexist. Overabundance of defects has so far limited the exploitation of 3C-SiC/Si for power electronics, in spite of its several ideal properties (mainly in terms of wide gap, high breakdown fields and thermal properties) and the possibility of a direct integration in the Si technology. Here we use a multiscale approach, based on both classical molecular dynamics (MD) simulations and first-principle calculations, to investigate in-depth the origin, nature and properties of most common 3C-SiC/Si(001) extended defects. Our MD simulations reveal a natural path for the formation of partial dislocation complexes terminating both double and triple SF's. MD results are used as input for superior DFT calculations, allowing us to better determine the core structure and to investigate electronic properties. It turns out that the partial dislocation complexes terminating double and triple SFs are responsible for the introduction of electronic states significantly filling the gap. On the other hand, individual partial dislocations terminating single SFs only induce states very close to the gap edge. We conclude that partial dislocation complexes, in particular the most abundant triple ones, are killer defects in terms of favoring leakage currents. Suggestions coming from theory/simulations for devising a strategy to lower their occurrence are discussed. read less NOT USED (high confidence) F. Elahi, Z. Zhang, and Z. Hossain, “Toughness and strength anisotropy among high-symmetry directions in 3C-SiC,” Journal of Applied Physics. 2020. link Times cited: 8 Abstract: This paper presents a quantitative understanding of toughnes… read moreAbstract: This paper presents a quantitative understanding of toughness and strength anisotropy in 3 C-SiC under uniaxial deformation. We consider four high-symmetry crystallographic directions including [100], [110], [111], and [ 11 2 ¯ ] for loading, and find that both toughness and strength are the maximum along the [100] direction and the minimum along the [111] direction. The maximum anisotropy in crack nucleation-toughness is 145% and in fracture toughness 126%, relative to the [111] direction. The corresponding anisotropies in fracture strain and fracture strength are found to be 62% and 36%, respectively. An atomistic analysis shows that bonds deform uniformly for loading along the [100] direction, whereas for loading along the [110], [111], or [ 11 2 ¯] directions, bonds deform nonuniformly and it breaks the symmetry of the local atomic structure. The nonuniform bond deformation creates different sets of bond lengths and forms the atomistic basis for the direction-dependent mechanical behavior. The simulations are conducted with four different interatomic potentials including the Stillinger-Weber, Tersoff, Vashishta, and Environment Dependent Interatomic Potentials. It is found that only the Stillinger-Weber potential exhibits first-principles accurate strength and toughness as well as brittlelike fracture. Also, there is a sizeable difference among the potentials in terms of the crack nucleation toughness and strength. We find the difference to originate from the dissimilarity in the forcing function and its derivative in the nonlinear regime of mechanical deformation. A mathematical analysis suggests that it is essential for the forcing function to accurately represent the first-principles accurate forcing function, at least up to the maximum bond force, to produce accurate fracture properties and patterns. read less NOT USED (high confidence) O. Aluko, E. Pineda, T. Ricks, and S. Arnold, “Hierarchical Coupling of Molecular Dynamics and Micromechanics to Predict the Elastic Properties of Three-Phase and Four-Phase Silicon Carbide Composites,” AIAA Scitech 2020 Forum. 2020. link Times cited: 1 Abstract: The results obtained from previously conducted molecular dyn… read moreAbstract: The results obtained from previously conducted molecular dynamics analysis of silicon carbide (α-SiC (6H, 4H, & 2H-SiC), β-SiC (3C SiC)), silicon and boron nitride, were utilized as inputs in the MAC/GMC micromechanics software to model and evaluate the elastic properties of three-phase SiC/BN/SiC and four-phase SiC/BN/Si/SiC composites. This method of analysis eliminates the need for back-calculation of the apparent properties of the base constituents from the measured ceramic matrix composites properties. The multiscale models are validated against the available data in literature. read less NOT USED (high confidence) A. Sarikov, A. Marzegalli, L. Barbisan, E. Scalise, F. Montalenti, and L. Miglio, “Molecular dynamics simulations of extended defects and their evolution in 3C–SiC by different potentials,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 11 Abstract: An important issue in the technology of cubic SiC (3C–SiC) m… read moreAbstract: An important issue in the technology of cubic SiC (3C–SiC) material for electronic device applications is to understand the behavior of extended defects such as partial dislocation complexes and stacking faults (SFs). Atomistic simulations using molecular dynamics (MD) are an efficient tool to tackle this issue for large systems at comparatively low computation cost. At this, proper choice of MD potential is imperative to ensure the reliability of the simulation predictions. In this work, we compare the evolution of extended defects in 3C–SiC obtained by MD simulations with Tersoff, analytical bond order, and Vashishta potentials. Key aspects of this evolution are considered including the dissociation of 60° perfect dislocations in pairs of 30° and 90° partials as well as the dependence of the partial dislocation velocity on the Burgers vector and the atomic composition of core. Tersoff potential has been found to be less appropriate in describing the dislocation behavior in 3C–SiC as compared to two other potentials, which in their turn provide qualitatively equivalent predictions. The Vashishta potential predicts much faster defect dynamics than the analytical bond order potential (ABOP). It can be applied therefore to describe the large-scale evolution of the dislocation systems and SFs. On the other hand, ABOP is more precise in predicting local atom arrangements and reconstructions of the dislocation core structures. In this respect, synergetic use of ABOP and Vashishta potential is suggested for the MD simulation study of the properties and evolution of extended defects in the 3C–SiC. read less NOT USED (high confidence) A. Sarikov, A. Marzegalli, L. Barbisan, F. Montalenti, and L. Miglio, “Structure and Stability of Partial Dislocation Complexes in 3C-SiC by Molecular Dynamics Simulations,” Materials. 2019. link Times cited: 6 Abstract: In this work, the structure and stability of partial disloca… read moreAbstract: In this work, the structure and stability of partial dislocation (PD) complexes terminating double and triple stacking faults in 3C-SiC are studied by molecular dynamics simulations. The stability of PD complexes is demonstrated to depend primarily on the mutual orientations of the Burgers vectors of constituent partial dislocations. The existence of stable complexes consisting of two and three partial dislocations is established. In particular, two types of stable double (or extrinsic) dislocation complexes are revealed formed by two 30° partial dislocations with different orientations of Burgers vectors, or 30° and 90° partial dislocations. Stable triple PD complexes consist of two 30° partial dislocations with different orientations of their Burgers vectors and one 90° partial dislocation, and have a total Burgers vector that is equal to zero. Results of the simulations agree with experimental observations of the stable PD complexes forming incoherent boundaries of twin regions and polytype inclusions in 3C-SiC films. read less NOT USED (high confidence) A. Islam et al., “Anomalous temperature dependent thermal conductivity of two-dimensional silicon carbide,” Nanotechnology. 2019. link Times cited: 46 Abstract: Recently, two-dimensional silicon carbide (2D-SiC) has attra… read moreAbstract: Recently, two-dimensional silicon carbide (2D-SiC) has attracted considerable interest due to its exotic electronic and optical properties. Here, we explore the thermal properties of 2D-SiC using reverse non-equilibrium molecular dynamics simulation. At room temperature, a thermal conductivity of ∼313 W mK−1 is obtained for 2D-SiC which is one order higher than that of silicene. Above room temperature, the thermal conductivity deviates the normal 1/T law and shows an anomalous slowly decreasing behavior. To elucidate the variation of thermal conductivity, the phonon modes at different length and temperature are quantified using Fourier transform of the velocity auto-correlation of atoms. The calculated phonon density of states at high temperature shows a shrinking and softening of the peaks, which induces the anomaly in the thermal conductivity. On the other hand, quantum corrections are applied to avoid the freezing effects of phonon modes on the thermal conductivity at low temperature. In addition, the effect of potential on the thermal conductivity calculation is also studied by employing original and optimized Tersoff potentials. These findings provide a means for better understating as well as designing the efficient thermal management of 2D-SiC based electronics and optoelectronics in near future. read less NOT USED (high confidence) L. Zhang, L. Li, Y. Wu, Y. Suo, and Z. Gan, “Molecular Dynamics Simulation of Stress in AlN Thin Films on Sapphire Substrate,” 2019 20th International Conference on Electronic Packaging Technology(ICEPT). 2019. link Times cited: 0 Abstract: In this article, we study the stress and defects of AlN on s… read moreAbstract: In this article, we study the stress and defects of AlN on sapphire substrate by molecular dynamics. The temperatures and film thickness were varied to investigate the effect. We find that the mixing of film atoms with substrate atoms could be observed. As the temperature increases, the mixing of film atoms with the substrate atoms becomes more obvious. This is due to the increased kinetic energy of atoms as the temperature increases. Moreover, the fluctuation range of the average mean biaxial stress and the average normal stress mainly occur at the interface between AlN film and sapphire substrate. This is understandable because the lattice mismatch exits between AlN film and sapphire substrate, which inevitably leads to atom mismatch and involve defects and stress. read less NOT USED (high confidence) Y. Tamura, H. Sakakima, S. Takamoto, A. Hatano, and S. Izumi, “Reaction pathway analysis for the conversion of perfect screw basal plane dislocation to threading edge dislocation in 4H-SiC,” Japanese Journal of Applied Physics. 2019. link Times cited: 8 Abstract: 4H-SiC has gained attention as a material for advanced power… read moreAbstract: 4H-SiC has gained attention as a material for advanced power devices. In this paper, we investigate the surface effect on the conversion from screw-type basal plane dislocation (BPD) to threading edge dislocation (TED) using reaction pathway analysis. We find that the constriction of a partial dislocation pair easily occurs in the vicinity of the surface and that the constriction in the Si-face substrate is easier than that in the C-face one. Also, we find that the cross slip of a perfect screw BPD easily occurs in the vicinity of the surface and that the cross slip in the Si-face is easier than that in the C-face. In addition, we reveal that the rate-limiting step of the cross slip is the glide to shuffle-glide mix transition. We also perform molecular dynamics simulations of a perfect screw BPD-TED conversion in an off-cut substrate and confirm that spontaneous conversion occurs even at low temperature (500 K). read less NOT USED (high confidence) F. Laidoudi, F. Boubenider, M. Mebarki, F. Medjili, and F. Bettine, “Numerical Investigation of Quasi-Lamb Modes in C‑Tilted ZnO/SiC Composite Membrane for High Performance Pressure Micro-Sensor,” Acoustical Physics. 2019. link Times cited: 7 NOT USED (high confidence) J. Luo, A. Alateeqi, L. Liu, and T. Sinno, “Carbon solubility in liquid silicon: A computational analysis across empirical potentials.,” The Journal of chemical physics. 2019. link Times cited: 4 Abstract: The nucleation and growth of SiC precipitates in liquid sili… read moreAbstract: The nucleation and growth of SiC precipitates in liquid silicon is important in the crystallization of silicon used for the photovoltaic industry. These processes depend strongly on the carbon concentration as well as the equilibrium solubility relative to the precipitate phase. Here, using a suite of statistical thermodynamic techniques, we calculate the solubility of carbon atoms in liquid silicon relative to the β-SiC phase. We employ several available empirical potentials to assess whether these potentials may reasonably be used to computationally analyze SiC precipitation. We find that some of the Tersoff-type potentials provide an excellent picture for carbon solubility in liquid silicon but, because of their severe silicon melting point overestimation, are limited to high temperatures where the carbon solubility is several percent, a value that is irrelevant for typical solidification conditions. Based on chemical potential calculations for pure silicon, we suggest that this well-known issue is confined to the description of the liquid phase and demonstrate that some recent potential models for silicon might address this weakness while preserving the excellent description of the carbon-silicon interaction found in the existing models. read less NOT USED (high confidence) S. Chavoshi and S. Xu, “Nanoindentation/scratching at finite temperatures: Insights from atomistic-based modeling,” Progress in Materials Science. 2019. link Times cited: 37 NOT USED (high confidence) P. Rajak, R. Kalia, A. Nakano, and P. Vashishta, “Neural Network Analysis of Dynamic Fracture in a Layered Material,” MRS Advances. 2019. link Times cited: 6 Abstract: Dynamic fracture of a two-dimensional MoWSe_2 membrane is st… read moreAbstract: Dynamic fracture of a two-dimensional MoWSe_2 membrane is studied with molecular dynamics (MD) simulation. The system consists of a random distribution of WSe_2 patches in a pre-cracked matrix of MoSe_2. Under strain, the system shows toughening due to crack branching, crack closure and strain-induced structural phase transformation from 2H to 1T crystal structures. Different structures generated during MD simulation are analyzed using a three-layer, feed-forward neural network (NN) model. A training data set of 36,000 atoms is created where each atom is represented by a 50-dimension feature vector consisting of radial and angular symmetry functions. Hyper parameters of the symmetry functions and network architecture are tuned to minimize model complexity with high predictive power using feature learning, which shows an increase in model accuracy from 67% to 95%. The NN model classifies each atom in one of the six phases which are either as transition metal or chalcogen atoms in 2H phase, 1T phase and defects. Further t-SNE analyses of learned representation of these phases in the hidden layers of the NN model show that separation of all phases become clearer in the third layer than in layers 1 and 2. read less NOT USED (high confidence) L. Lei et al., “First principles calculation of the nonhydrostatic effects on structure and Raman frequency of 3C-SiC,” Scientific Reports. 2018. link Times cited: 6 NOT USED (high confidence) F. Fang and F. Xu, “Recent Advances in Micro/Nano-cutting: Effect of Tool Edge and Material Properties,” Nanomanufacturing and Metrology. 2018. link Times cited: 97 NOT USED (high confidence) S. Huo, L. Xie, J. Xiang, S. Pang, F. Hu, and U. Umer, “Atomic-level study on mechanical properties and strengthening mechanisms of Al/SiC nano-composites,” Applied Physics A. 2018. link Times cited: 17 NOT USED (high confidence) W. Li, X. Yao, and X. Zhang, “Planar impacts on nanocrystalline SiC: a comparison of different potentials,” Journal of Materials Science. 2018. link Times cited: 14 NOT USED (high confidence) M. Muraleedharan, A. Rohskopf, V. Yang, and A. Henry, “Phonon optimized interatomic potential for aluminum,” AIP Advances. 2017. link Times cited: 5 Abstract: We address the problem of generating a phonon optimized inte… read moreAbstract: We address the problem of generating a phonon optimized interatomic potential (POP) for aluminum. The POP methodology, which has already been shown to work for semiconductors such as silicon and germanium, uses an evolutionary strategy based on a genetic algorithm (GA) to optimize the free parameters in an empirical interatomic potential (EIP). For aluminum, we used the Vashishta functional form. The training data set was generated ab initio, consisting of forces, energy vs. volume, stresses, and harmonic and cubic force constants obtained from density functional theory (DFT) calculations. Existing potentials for aluminum, such as the embedded atom method (EAM) and charge-optimized many-body (COMB3) potential, show larger errors when the EIP forces are compared with those predicted by DFT, and thus they are not particularly well suited for reproducing phonon properties. Using a comprehensive Vashishta functional form, which involves short and long-ranged interactions, as well as three-body terms, we were ... read less NOT USED (high confidence) J. Luo, A. Alateeqi, L. Liu, and T. Sinno, “Atomistic simulations of carbon diffusion and segregation in liquid silicon,” Journal of Applied Physics. 2017. link Times cited: 9 Abstract: The diffusivity of carbon atoms in liquid silicon and their … read moreAbstract: The diffusivity of carbon atoms in liquid silicon and their equilibrium distribution between the silicon melt and crystal phases are key, but unfortunately not precisely known parameters for the global models of silicon solidification processes. In this study, we apply a suite of molecular simulation tools, driven by multiple empirical potential models, to compute diffusion and segregation coefficients of carbon at the silicon melting temperature. We generally find good consistency across the potential model predictions, although some exceptions are identified and discussed. We also find good agreement with the range of available experimental measurements of segregation coefficients. However, the carbon diffusion coefficients we compute are significantly lower than the values typically assumed in continuum models of impurity distribution. Overall, we show that currently available empirical potential models may be useful, at least semi-quantitatively, for studying carbon (and possibly other impurity) trans... read less NOT USED (high confidence) H. Ko, A. Kaczmarowski, I. Szlufarska, and D. Morgan, “Data for: Optimization of self-interstitial clusters in 3C-SiC with Genetic Algorithm.” 2017. link Times cited: 9 NOT USED (high confidence) G. Clavier, N. Desbiens, E. Bourasseau, V. Lachet, N. Brusselle-Dupend, and B. Rousseau, “Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods,” Molecular Simulation. 2017. link Times cited: 40 Abstract: We compute the elastic stiffness tensor of fcc argon at 60 K… read moreAbstract: We compute the elastic stiffness tensor of fcc argon at 60 K and 1 bar using molecular simulation tools. Three different methods are investigated: explicit deformations of the simulation box, strain fluctuations at constant pressure and stress fluctuations at constant volume. Statistical ensemble sampling is done using molecular dynamics and Monte Carlo simulations. We observe a good agreement between the different methods and sampling algorithms excepted with molecular dynamics simulations in the (NpT) ensemble. There, we notice a strong dependence of the computed elastic constants with the barostat parameter, whereas molecular dynamics simulations in the (NVT) ensemble are not affected by the thermostat parameter. read less NOT USED (high confidence) D. Gobrecht, S. Cristallo, L. Piersanti, and S. Bromley, “Nucleation of Small Silicon Carbide Dust Clusters in AGB Stars,” The Astrophysical Journal. 2017. link Times cited: 23 Abstract: Silicon carbide (SiC) grains are a major dust component in c… read moreAbstract: Silicon carbide (SiC) grains are a major dust component in carbon-rich asymptotic giant branch stars. However, the formation pathways of these grains are not fully understood. We calculate ground states and energetically low-lying structures of (SiC)n, n = 1, 16 clusters by means of simulated annealing and Monte Carlo simulations of seed structures and subsequent quantum-mechanical calculations on the density functional level of theory. We derive the infrared (IR) spectra of these clusters and compare the IR signatures to observational and laboratory data. According to energetic considerations, we evaluate the viability of SiC cluster growth at several densities and temperatures, characterizing various locations and evolutionary states in circumstellar envelopes. We discover new, energetically low-lying structures for Si4C4, Si5C5, Si15C15, and Si16C16 and new ground states for Si10C10 and Si15C15. The clusters with carbon-segregated substructures tend to be more stable by 4–9 eV than their bulk-like isomers with alternating Si–C bonds. However, we find ground states with cage geometries resembling buckminsterfullerens (“bucky-like”) for Si12C12 and Si16C16 and low-lying stable cage structures for n ≥ 12. The latter findings thus indicate a regime of cluster sizes that differ from small clusters as well as from large-scale crystals. Thus—and owing to their stability and geometry—the latter clusters may mark a transition from a quantum-confined cluster regime to a crystalline, solid bulk-material. The calculated vibrational IR spectra of the ground-state SiC clusters show significant emission. They include the 10–13 μm wavelength range and the 11.3 μm feature inferred from laboratory measurements and observations, respectively, although the overall intensities are rather low. read less NOT USED (high confidence) D. Varshney, S. Jain, S. Shriya, and R. Khenata, “High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides,” Journal of Theoretical and Applied Physics. 2016. link Times cited: 12 NOT USED (high confidence) M. A. Abdulsattar, “Modeling the Electronic, Structural and Vibrational Properties of Cubic SiC Nanocrystals Built from Diamondoid Structures,” Silicon. 2016. link Times cited: 3 NOT USED (high confidence) X. Dong and Y. Shin, “Multiscale Modeling for Predicting the Mechanical Properties of Silicon Carbide Ceramics,” Journal of the American Ceramic Society. 2016. link Times cited: 7 NOT USED (high confidence) S. Chavoshi and X. Luo, “Molecular dynamics simulation study of deformation mechanisms in 3C-SiC during nanometric cutting at elevated temperatures,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2016. link Times cited: 102 NOT USED (high confidence) F. Krzyzewski and M. Załuska-Kotur, “Coexistence of bunching and meandering instability in simulated growth of 4H-SiC(0001) surface,” Journal of Applied Physics. 2014. link Times cited: 30 Abstract: Bunching and meandering instability of steps at the 4H-SiC(0… read moreAbstract: Bunching and meandering instability of steps at the 4H-SiC(0001) surface is studied by the kinetic Monte Carlo simulation method. Change in the character of step instability is analyzed for different rates of particle jumps towards step. In the experiment effective value of jump rates can be controlled by impurities or other growth conditions. An anisotropy of jump barriers at the step influences the character of surface structure formed in the process of crystal growth. Depending on the growth parameters different surface patterns are found. We show phase diagrams of surface patterns as a function of temperature and crystal growth rate for two different choices of step kinetics anisotropy. Jump rates which effectively model high inverse Schwoebel barrier (ISB) at steps lead either to regular, four-multistep or bunched structure. For weak anisotropy at higher temperatures or for lower crystal growth rates meanders and mounds are formed, but on coming towards lower temperatures and higher rates, we observe... read less NOT USED (high confidence) B. Y. Thakore, S. G. Khambholja, A. Vahora, N. K. Bhatt, and A. R. Jani, “Thermodynamic properties of 3C—SiC,” Chinese Physics B. 2013. link Times cited: 13 Abstract: In the present paper, we report on the results of various th… read moreAbstract: In the present paper, we report on the results of various thermodynamic properties of 3C—SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as implemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermodynamic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results. read less NOT USED (high confidence) J. Schall and J. Harrison, “Reactive Bond-Order Potential for Si-, C-, and H-Containing Materials,” Journal of Physical Chemistry C. 2013. link Times cited: 8 Abstract: A new bond-order potential for modeling systems containing s… read moreAbstract: A new bond-order potential for modeling systems containing silicon, carbon, and hydrogen, such as organosilicon molecules (CxSiyHz), solid silicon, solid carbon, and alloys of silicon and carbon, is presented. This reactive potential utilizes the formalism of the second-generation reactive empirical bond-order potential (REBO) [Brenner et al. J. Phys.: Condens. Matter 2002, 14, 783] for hydrocarbons and the REBO parameters for silicon [Schall, Gao, Harrison. Phys. Rev. B 2008, 77, 115209]. Modifications to the hydrocarbon REBO potential were made to improve the description of three-atom type systems. The widespread use of Brenner’s REBO potential, its ability to model a wide range of hydrocarbon materials, and the existence of parameters for several atom types are some of the motivating factors for obtaining this Si–C–H (2B-SiCH) parametrization. The usefulness and flexibility of this potential is demonstrated by examining the properties of organosilicon molecules, the bulk, surface, and defect properties... read less NOT USED (high confidence) C. Henager, F. Gao, S. Hu, G. Lin, E. Bylaska, and N. Zabaras, “Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps.” 2012. link Times cited: 1 Abstract: This one-year, study topic project will survey and investiga… read moreAbstract: This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas. read less NOT USED (high confidence) C. Ribeiro-Silva, J. Rino, L. G. Gonçalves, and A. Picinin, “An effective interaction potential for gallium phosphide,” Journal of Physics: Condensed Matter. 2011. link Times cited: 14 Abstract: An effective interatomic potential consisting of two- and th… read moreAbstract: An effective interatomic potential consisting of two- and three-body covalent interactions is used here to study the properties of gallium phosphide by molecular dynamics simulations. The many-body interatomic potential accounts for the energy scale, length scale and mechanical properties of GaP. At atmospheric pressure, the calculated melting temperature, linear thermal expansion, vibrational density of states and specific heat are in excellent agreement with experimental results. The structural phase transition induced by hydrostatic pressure at 27 GPa is also in quite good agreement with experimental findings. We also studied the energy of vacancy formation in the GaP lattice and the surface energy, which is in reasonable agreement with experimental data. read less NOT USED (high confidence) H. Tsuzuki, J. Rino, and P. S. Branicio, “Dynamic behaviour of silicon carbide nanowires under high and extreme strain rates: a molecular dynamics study,” Journal of Physics D: Applied Physics. 2011. link Times cited: 33 Abstract: Molecular dynamics simulations are used to investigate the d… read moreAbstract: Molecular dynamics simulations are used to investigate the dynamic behaviour of SiC nanowires under strain rates between 2 × 109 s−1 and 2 × 1011 s−1. Nanowires of different cross sections in the wurtzite (WZN) and zinc blende (ZBN) phases are considered under tensile and compressive deformation. Results show contrasts and similarities in the behaviour of WZNs and ZBNs for the lowest strain rate. (i) WZNs present a continuous structural transformation in the elastic regime under compressive deformation, to a h-MgO structure, while ZBNs display a similar kind of transformation to the β-Sn structure under tensile deformation. (ii) Under tensile deformation WZNs fail by brittle fracture while ZBNs display complex plasticity before failure. (iii) Under compressive deformation both ZBNs and WZNs show buckling and plasticity. For the highest strain rate the mechanical behaviour is similar: both WZNs and ZBNs show induced amorphization for both tensile and compressive deformations. read less NOT USED (high confidence) P. Vashishta, R. Kalia, A. Nakano, and J. Rino, “Interaction potential for aluminum nitride: A molecular dynamics study of mechanical and thermal properties of crystalline and amorphous aluminum nitride,” Journal of Applied Physics. 2011. link Times cited: 60 Abstract: An effective interatomic interaction potential for AlN is pr… read moreAbstract: An effective interatomic interaction potential for AlN is proposed. The potential consists of two-body and three-body covalent interactions. The two-body potential includes steric repulsions due to atomic sizes, Coulomb interactions resulting from charge transfer between atoms, charge-induced dipole-interactions due to the electronic polarizability of ions, and induced dipole–dipole (van der Waals) interactions. The covalent characters of the Al–N–Al and N–Al–N bonds are described by the three-body potential. The proposed three-body interaction potential is a modification of the Stillinger–Weber form proposed to describe Si. Using the molecular dynamics method, the interaction potential is used to study structural, elastic, and dynamical properties of crystalline and amorphous states of AlN for several densities and temperatures. The structural energy for wurtzite (2H) structure has the lowest energy, followed zinc-blende and rock-salt (RS) structures. The pressure for the structural transformation from w... read less NOT USED (high confidence) M. Wojdyr, S. Khalil, Y. Liu, and I. Szlufarska, “Energetics and structure of ⟨0 0 1⟩ tilt grain boundaries in SiC,” Modelling and Simulation in Materials Science and Engineering. 2010. link Times cited: 35 Abstract: We have developed a scheme, based on molecular dynamics, tha… read moreAbstract: We have developed a scheme, based on molecular dynamics, that allows finding minimum energy structures of grain boundaries (GBs) with relatively large cell of non-identical displacements. This scheme has been used to study symmetric ⟨0 0 1⟩ tilt GBs in cubic SiC. We analyze atomic configurations of dislocation cores found in low-angle GBs and we report structural units found in high-angle GBs. In contrast to what had been previously assumed we find that the lowest energy structures often do not favor perfect coordination of GB atoms and that most of the analyzed GBs contain 6- and 7-atom rings. We tested the applicability of existing empirical potentials to studies of high-symmetry GB structures in SiC and we found the Tersoff potential to be most appropriate. Knowledge of detailed atomic structures of GBs is essential for future studies of GB-controlled phenomena in SiC, such as diffusion of metallic fission product through this material or GB strengthening. read less NOT USED (high confidence) A. Dongare, L. Zhigilei, A. Rajendran, and B. Lamattina, “Interatomic potentials for atomic scale modeling of metal–matrix ceramic particle reinforced nanocomposites,” Composites Part B-engineering. 2009. link Times cited: 15 NOT USED (high confidence) H. Zhao, N. Chen, and Y. Long, “Interfacial potentials for Al/SiC(111),” Journal of Physics: Condensed Matter. 2009. link Times cited: 18 Abstract: To study the metal/semiconductor interface by means of atomi… read moreAbstract: To study the metal/semiconductor interface by means of atomistic simulation, an effective interfacial potential is an important issue. In this work, ab initio adhesive energies are used to derive interfacial potentials for the Al/SiC(111) interface. In order to describe the directional covalent bonds at the interface, we suggest a potential model comprising both two-body and three-body terms. The former is a parameter-free potential obtained by a lattice inversion method and the latter is assigned in modified Stillinger–Weber potential form. The obtained potentials are used to study the position of misfit dislocations in the Al/SiC(111) interface. There is a coherent Al interlayer on the interface plane and the dislocation appears on the Al side. read less NOT USED (high confidence) R. Atta-Fynn and P. Biswas, “Atomistic modeling of amorphous silicon carbide: an approximate first-principles study in constrained solution space,” Journal of Physics: Condensed Matter. 2009. link Times cited: 8 Abstract: Localized basis ab initio molecular dynamics simulation with… read moreAbstract: Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart initial configurations that conform to essential geometrical and structural aspects of the materials obtained from experimental data, which is subsequently driven via a first-principles force field to obtain the best solution in a reduced solution space. A combination of a priori information (primarily structural and topological) along with the ab initio optimization of the total energy makes it possible to model a large system size (1000 atoms) without compromising the quantum mechanical accuracy of the force field to describe the complex bonding chemistry of Si and C. The structural, electronic and vibrational properties of the models have been studied and compared to existing theoretical models and available data from experiments. We demonstrate that the approach is capable of producing large, realistic configurations of a-SiC from first-principles simulation that display its excellent structural and electronic properties. Our study reveals the presence of predominant short range order in the material originating from heteronuclear Si–C bonds with a coordination defect concentration as small as 5% and a chemical disorder parameter of about 8%. read less NOT USED (high confidence) P. S. Branicio, J. Rino, C. Gan, and H. Tsuzuki, “Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies,” Journal of Physics: Condensed Matter. 2009. link Times cited: 31 Abstract: Indium phosphide is investigated using molecular dynamics (M… read moreAbstract: Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge–charge, charge–dipole and dipole–dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies. read less NOT USED (high confidence) C. Zhang, R. Kalia, A. Nakano, P. Vashishta, and P. S. Branicio, “Deformation mechanisms and damage in α-alumina under hypervelocity impact loading,” Journal of Applied Physics. 2008. link Times cited: 45 Abstract: Deformation mechanisms in α-alumina under hypervelocity impa… read moreAbstract: Deformation mechanisms in α-alumina under hypervelocity impact are investigated using molecular dynamics simulations containing 540×106 atoms. A cylindrical projectile impacting normal to the (0001) surface at 18km∕s generates large temperature and pressure gradients around the impact face, and consequently local amorphization of the substrate in a surrounding hemispherical region is produced. Away from the impact face, a wide range of deformations emerge and disappear as a function of time under the influence of local stress fields, e.g., basal and pyramidal slips and basal and rhombohedral twins, all of which show good agreement with the experimental and theoretical results. New deformation modes are observed, such as twins along {01¯11}, which propagate at a roughly constant speed of 8km∕s and nucleate a large amount of defects where subsequent fractures initiate. The relation between deformation patterns and local stress levels is investigated. During unloading, we observe that microcracks nucleate ex... read less NOT USED (high confidence) P. Vashishta, R. Kalia, A. Nakano, and J. Rino, “Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina,” Journal of Applied Physics. 2008. link Times cited: 142 Abstract: Structural and dynamical properties of crystalline alumina α… read moreAbstract: Structural and dynamical properties of crystalline alumina α-Al2O3 and amorphous and molten alumina are investigated with molecular dynamics simulation based on an effective interatomic potentials consisting of two- and three-body terms. Structural correlations are examined through pair distribution functions, coordination numbers, static structure factors, bond angle distributions, and shortest-path ring analyses. The calculated results for neutron and x-ray static structure factors are in good agreement with experimental results. Dynamical correlations, such as velocity autocorrelation function, vibrational density of states, current-current correlation function, and frequency-dependent conductivity, are also discussed. read less NOT USED (high confidence) I. Szlufarska, R. Kalia, A. Nakano, and P. Vashishta, “A molecular dynamics study of nanoindentation of amorphous silicon carbide,” Journal of Applied Physics. 2007. link Times cited: 35 Abstract: Through molecular dynamics simulation of nanoindentation of … read moreAbstract: Through molecular dynamics simulation of nanoindentation of amorphous a‐SiC, we have found a correlation between its atomic structure and the load-displacement (P‐h) curve. We show that a density profile of a‐SiC exhibits oscillations normal to the surface, analogous to liquid metal surfaces. Short-range P‐h response of a‐SiC is similar to that of crystalline 3C‐SiC, e.g., it shows a series of load drops associated with local rearrangements of atoms. However, the load drops are less pronounced than in 3C‐SiC due to lower critical stress required for rearrangement of local clusters of atoms. The nanoindentation damage is less localized than in 3C‐SiC. The maximum pressure under the indenter is 60% lower than in 3C‐SiC with the same system geometry. The onset of plastic deformation occurs at the depth of 0.5A, which is ∼25% of the corresponding value in 3C‐SiC. a‐SiC exhibits lower damping as compared to 3C‐SiC, which is reflected in the longer relaxation time of transient forces after each discrete indenta... read less NOT USED (high confidence) A. Hirano, H. Sakakima, A. Hatano, and S. Izumi, “Reaction pathway analysis for the contraction of 4H-SiC partial-dislocations pair in the vicinity of surface,” Japanese Journal of Applied Physics. 2021. link Times cited: 2 Abstract: In order to reduce harmful dislocations in the 4H-SiC substr… read moreAbstract: In order to reduce harmful dislocations in the 4H-SiC substrate, the improvement technique of basal plane dislocation-threading edge dislocation (BPD-TED) conversion ratio has been investigated. In this paper, we have investigated the effect of surface on the contraction of partial-dislocations pair using reaction pathway analysis and molecular dynamics to clarify the mechanism of the BPD-TED conversion. It is found that the contraction of the partial-dislocation parallel to the surface occurs if the distance from the surface is less than 0.25 nm. As for the partial-dislocations intersected to the surface, the dislocation segment which is located less than 0.25 nm below the surface is easily contracted. Depending on the direction of the Burgers vector, step slightly increase/decrease the energy barrier. Since the cross slip of the perfect screw dislocation easily occurs in the vicinity of the surface, the BPD-TED conversion is controlled by the contraction of partial-dislocations located less than 0.25 nm below the surface. read less NOT USED (high confidence) A. Utkin, V. M. Fomin, and I. Golovnev, “Molecular-dynamic investigation of the influence of initial temperature on the character of shock-wave processes in silicon carbide nanocluster,” EPJ Web of Conferences. 2019. link Times cited: 0 Abstract: In the present study, using the molecular dynamics method, w… read moreAbstract: In the present study, using the molecular dynamics method, we investigated the impact interaction of a spherical cluster of 3C-SiC silicon carbide with a rigid wall at a wide range of velocities. The influence of cluster initial temperature on the fracture process was analyzed. read less NOT USED (high confidence) C. Jiang, D. Morgan, and I. Szlufarska, “Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide,” Acta Materialia. 2014. link Times cited: 19 NOT USED (definite) S. P. Patil and Y. Heider, “A Review on Brittle Fracture Nanomechanics by All-Atom Simulations,” Nanomaterials. 2019. link Times cited: 21 Abstract: Despite a wide range of current and potential applications, … read moreAbstract: Despite a wide range of current and potential applications, one primary concern of brittle materials is their sudden and swift collapse. This failure phenomenon exhibits an inability of the materials to sustain tension stresses in a predictable and reliable manner. However, advances in the field of fracture mechanics, especially at the nanoscale, have contributed to the understanding of the material response and failure nature to predict most of the potential dangers. In the following contribution, a comprehensive review is carried out on molecular dynamics (MD) simulations of brittle fracture, wherein the method provides new data and exciting insights into fracture mechanism that cannot be obtained easily from theories or experiments on other scales. In the present review, an abstract introduction to MD simulations, advantages, current limitations and their applications to a range of brittle fracture problems are presented. Additionally, a brief discussion highlights the theoretical background of the macroscopic techniques, such as Griffith’s criterion, crack tip opening displacement, J-integral and other criteria that can be linked to the fracture mechanical properties at the nanoscale. The main focus of the review is on the recent advances in fracture analysis of highly brittle materials, such as carbon nanotubes, graphene, silicon carbide, amorphous silica, calcium carbonate and silica aerogel at the nanoscale. These materials are presented here due to their extraordinary mechanical properties and a wide scope of applications. The underlying review grants a more extensive unravelling of the fracture behaviour and mechanical properties at the nanoscale of brittle materials. read less NOT USED (definite) G. Xiao, M. Ren, and S. To, “A Study of Mechanics in Brittle–Ductile Cutting Mode Transition,” Micromachines. 2018. link Times cited: 25 Abstract: This paper presents an investigation of the mechanism of the… read moreAbstract: This paper presents an investigation of the mechanism of the brittle–ductile cutting mode transition from the perspective of the mechanics. A mechanistic model is proposed to analyze the relationship between undeformed chip thickness, deformation, and stress levels in the elastic stage of the periodic chip formation process, regarding whether brittle or ductile mode deformation is to follow the elastic stage. It is revealed that, the distance of tool advancement required to induce the same level of compressive stress decreases with undeformed chip thickness, and thereby the tensile stress below and behind the tool decreases with undeformed chip thickness. As a result, the tensile stress becomes lower than the critical tensile stress for brittle fracture when the undeformed chip thickness becomes sufficiently small, enabling the brittle–ductile cutting mode transition. The finite element method is employed to verify the analysis of the mechanics on a typical brittle material 6H silicon carbide, and confirmed that the distance of the tool advancement required to induce the same level of compressive stress becomes smaller when the undeformed chip thickness decreases, and consequently smaller tensile stress is induced below and behind the tool. The critical undeformed chip thicknesses for brittle–ductile cutting mode transition are estimated according to the proposed mechanics, and are verified by plunge cutting experiments in a few crystal directions. This study should contribute to better understanding of the mechanism of brittle–ductile cutting mode transition and the ultra-precision machining of brittle materials. read less NOT USED (definite) C. Caliendo, M. Hamidullah, and F. Laidoudi, “Amorphous SiC/c-ZnO-Based Quasi-Lamb Mode Sensor for Liquid Environments,” Sensors (Basel, Switzerland). 2016. link Times cited: 7 Abstract: The propagation of the quasi-Lamb modes along a-SiC/ZnO thin… read moreAbstract: The propagation of the quasi-Lamb modes along a-SiC/ZnO thin composite plates was modeled and analysed with the aim to design a sensor able to detect the changes in parameters of a liquid environment, such as added mass and viscosity changes. The modes propagation was modeled by numerically solving the system of coupled electro-mechanical field equations in three media. The mode shape, the power flow, the phase velocity, and the electroacoustic coupling efficiency (K2) of the modes were calculated, specifically addressing the design of enhanced-coupling, microwave frequency sensors for applications in probing the solid/liquid interface. Three modes were identified that have predominant longitudinal polarization, high phase velocity, and quite good K2: the fundamental quasi symmetric mode (qS0) and two higher order quasi-longitudinal modes (qL1 and qL2) with a dominantly longitudinal displacement component in one plate side. The velocity and attenuation of these modes were calculated for different liquid viscosities and added mass, and the gravimetric and viscosity sensitivities of both the phase velocity and attenuation were theoretically calculated. The present study highlights the feasibility of the a-SiC/ZnO acoustic waveguides for the development of high-frequency, integrated-circuit compatible electroacoustic devices suitable for working in a liquid environment. read less NOT USED (definite) R. Aghababaei, D. Warner, and J. Molinari, “Critical length scale controls adhesive wear mechanisms,” Nature Communications. 2016. link Times cited: 201 NOT USED (definite) D. Varshney, S. Shriya, S. Jain, M. Varshney, and R. Khenata, “Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC,” Journal of Advanced Ceramics. 2016. link Times cited: 3 NOT USED (definite) J. Wang et al., “Influence of microstructures on mechanical behaviours of SiC nanowires: a molecular dynamics study,” Nanotechnology. 2012. link Times cited: 55 Abstract: The tensile behaviours of [111]-oriented SiC nanowires with … read moreAbstract: The tensile behaviours of [111]-oriented SiC nanowires with various microstructures are investigated by using molecular dynamics simulations. The results revealed the influence of microstructures on the brittleness and plasticity of SiC nanowires. Plastic deformation is mainly induced by the anti-parallel sliding of 3C grains along an intergranular amorphous film parallel to the plane and inclined at an angle of 19.47° with respect to the nanowire axis. Our study suggests that the wide dispersion of mechanical properties of SiC nanowires observed in experiments might be attributed to their diverse microstructures. read less NOT USED (definite) C. Caliendo, M. Hamidullah, and F. Laidoudi, “Amorphous SiC/c-ZnO-based Lamb mode sensor for liquid environments.” 2016. link Times cited: 0 Abstract: The propagation of the first symmetric Lamb mode S0 along Zn… read moreAbstract: The propagation of the first symmetric Lamb mode S0 along ZnO/a-SiC thin composite plates was modeled and analysed aimed at the design of a sensor able to detect the changes of the environmental parameters, such as added mass in vacuum and the liquid viscosity changes in a viscous liquid medium. The Lamb mode propagation was modeled by numerically solving the system of coupled electro-mechanical field equations in the two media. The S0 acoustic field profile was calculated aimed at finding the proper plate thickness suitable for the propagation of longitudinally polarized modes. The phase velocity and electroacoustic coupling efficiency dispersion curves of the S0 mode were calculated aimed at the design of enhanced coupling efficiency devices. The gravimetric sensitivity in vacuum, and the attenuation that the S0 mode soffers when contacting a liquid viscous Newtonian environment were finally calculated for different ZnO layer thicknesses. Recently obtained results on the sputtering deposition of the a-SiC and ZnO thin and thick layers on Si substrates are also reported. read less |
