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.
256 Citations (179 used)
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USED (high confidence) M. Boleininger, D. Mason, A. Sand, and S. Dudarev, “Microstructure of a heavily irradiated metal exposed to a spectrum of atomic recoils,” Scientific Reports. 2022. link Times cited: 9 USED (high confidence) Z.-C. Ma, X. Tang, Y. Mao, and Y.-F. Guo, “The Plastic Deformation Mechanisms of hcp Single Crystals with Different Orientations: Molecular Dynamics Simulations,” Materials. 2021. link Times cited: 7 Abstract: The deformation mechanisms of Mg, Zr, and Ti single crystals… read moreAbstract: The deformation mechanisms of Mg, Zr, and Ti single crystals with different orientations are systematically studied by using molecular dynamics simulations. The affecting factors for the plasticity of hexagonal close-packed (hcp) metals are investigated. The results show that the basal dislocation, prismatic dislocation, and pyramidal dislocation are activated in Mg, Zr, and Ti single crystals. The prior slip system is determined by the combined effect of the Schmid factor and the critical resolved shear stresses (CRSS). Twinning plays a crucial role during plastic deformation since basal and prismatic slips are limited. The 101¯2 twinning is popularly observed in Mg, Zr, and Ti due to its low CRSS. The 101¯1 twin appears in Mg and Ti, but not in Zr because of the high CRSS. The stress-induced hcp-fcc phase transformation occurs in Ti, which is achieved by successive glide of Shockley partial dislocations on basal planes. More types of plastic deformation mechanisms (including the cross-slip, double twins, and hcp-fcc phase transformation) are activated in Ti than in Mg and Zr. Multiple deformation mechanisms coordinate with each other, resulting in the higher strength and good ductility of Ti. The simulation results agree well with the related experimental observation. read less USED (high confidence) X.-long An, K. An, H. Zhang, X. Ou, S. Ni, and M. Song, “A new phase transformation route for the formation of metastable beta-Zr,” Journal of Materials Science. 2020. link Times cited: 4 USED (high confidence) R. Hulse and C. Race, “An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium,” Journal of Nuclear Materials. 2020. link Times cited: 5 USED (high confidence) H. S. Huang, L. Ai, A. V. van Duin, M. Chen, and Y. Lü, “ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals.,” The Journal of chemical physics. 2019. link Times cited: 10 Abstract: We develop a ReaxFF reactive force field used for the molecu… read moreAbstract: We develop a ReaxFF reactive force field used for the molecular dynamics simulations of thermophysical properties of liquid Cu and Zr metals. The ReaxFF parameters are optimized by fitting to the first-principles density-functional calculations on the equations of state for bulk crystal structures and surface energies. To validate the force field, we compare the ReaxFF results with those from experiments and embedded-atom-method (EAM) potentials. We demonstrate that the present ReaxFF force field well represents structural characteristics and diffusion behaviors of elemental Cu and Zr up to high-temperature liquid regions. It reasonably reproduces the thermodynamic processes associated with crystal-liquid interface. In particular, the equilibrium melting temperatures show better agreement with experimental measurements than the results from EAM potentials. The ReaxFF reactive force field method exhibits a good transferability to the nonreactive processes of liquid systems. read less USED (high confidence) J. Sublet et al., “Neutron-induced damage simulations: Beyond defect production cross-section, displacement per atom and iron-based metrics,” The European Physical Journal Plus. 2019. link Times cited: 22 USED (high confidence) I. Gordeev and S. Starikov, “Comparison of Different Methods of Atomistic Simulation To Calculate the Temperature of Phase Transition Using the Example of Zirconium,” Journal of Experimental and Theoretical Physics. 2019. link Times cited: 5 USED (high confidence) M. Tikhonchev and V. Svetukhin, “Atomistic simulation of diffusion of the self-interstitial atom in HCP Zr,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 7 Abstract: The paper is devoted to atomistic simulation of the self-int… read moreAbstract: The paper is devoted to atomistic simulation of the self-interstitial migration in HCP Zr. The simulation has been carried out on the basis of three different interatomic potentials taken from the literature. The location of self-interstitial atoms (SIA), that is defined as a crystal lattice site, whose corresponding Wigner–Seitz cell contains two atoms, was traced. Combined method based on molecular dynamics (MD) and kinetic Monte Carlo (KMC) method was proposed for an atomistic simulation of the SIA migration in HCP zirconium. Calculations of SIA diffusion coefficient were performed for temperatures range from 300 to 1000 K by two methods: ‘pure’ MD simulation and a proposed MD-KMC method. Both methods provided close results. At that, proposed combined MD-KMC method required significantly shorter computational time. All three potentials provided SIA with anisotropic diffusion. At a temperature of 800–1000 K, the estimates of the diffusion coefficient values obtained at different potentials were close. At temperatures below 800 K, significant qualitative and quantitative differences were observed between the results obtained at different potentials. For one of the used potentials, the anomalous dependence of the SIA diffusion coefficient in the basal plane on the temperature was observed. read less USED (high confidence) K. Kamat and B. Peters, “Gibbs free-energy differences between polymorphs via a diabat approach.,” The Journal of chemical physics. 2018. link Times cited: 1 Abstract: Polymorph free-energy differences are critical to several ap… read moreAbstract: Polymorph free-energy differences are critical to several applications. A recently proposed diabat interpolation framework estimated free-energy differences between polymorphs by quadratic interpolation of diabats. This work extends the Zwanzig-Bennett relation to the NPT ensemble so that the diabats directly give Gibbs free-energy differences. We also demonstrate how the approach can be used in cases where the diabats are not parabolic. We illustrate the diabat method for Gibbs free-energy difference of zirconium (BCC and HCP phases) and compare it with the conventional lattice switch Monte Carlo approach. read less USED (high confidence) D. Singh, A. Parashar, A. Kedharnath, R. Kapoor, and A. Sarkar, “Effect of symmetrical and asymmetrical tilt grain boundaries on the tensile deformation of zirconium bicrystals: a MD-based study,” Journal of Materials Science. 2018. link Times cited: 19 USED (high confidence) A. Herron, S. Coleman, K. Dang, D. Spearot, and E. Homer, “Simulation of kinematic Kikuchi diffraction patterns from atomistic structures,” MethodsX. 2018. link Times cited: 3 USED (high confidence) D. Singh and A. Parashar, “Effect of symmetrical and asymmetrical tilt grain boundaries on radiation-induced defects in zirconium,” Journal of Physics D: Applied Physics. 2018. link Times cited: 15 Abstract: In this article, molecular-dynamics-based simulations were u… read moreAbstract: In this article, molecular-dynamics-based simulations were used to study the effect of grain boundaries (GBs) on the formation and spatial distribution of radiation-induced point defects. In order to perform this study, two sets of symmetrical and asymmetrical tilt grain boundaries were constructed along [0 0 0 1] and [0 −1 1 0] as the tilt axis, respectively. Vacancy, interstitial and Frenkel pair formation energies were estimated as a function of the distance from the GB core for both symmetrical as well as asymmetrical tilt GBs. The trend obtained between GB energies and point defect formation energies helps explain the biased absorption of interstitials over vacancies in most cases, as well as the equal absorption of both kinds of point defects in a few of them. It has already been reported from the experimental work that [0 0 0 1] GB structures closely resemble the polycrystalline texture of hcp materials, which motivates us to study the effect of irradiation on these GBs. read less USED (high confidence) E. Dolgusheva and V. Trubitsin, “Lattice Heat Capacity of Nanostructured Materials Based on Titanium/Zirconium and Aluminum,” Physics of the Solid State. 2018. link Times cited: 2 USED (high confidence) M. Tikhonchev, V. Svetukhin, and P. Kapustin, “Primary radiation damage of Zr-0.5%Nb binary alloy: atomistic simulation by molecular dynamics method,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 8 Abstract: Ab initio calculations predict high positive binding energy … read moreAbstract: Ab initio calculations predict high positive binding energy (∼1 eV) between niobium atoms and self-interstitial configurations in hcp zirconium. It allows the expectation of increased niobium fraction in self-interstitials formed under neutron irradiation in atomic displacement cascades. In this paper, we report the results of molecular dynamics simulation of atomic displacement cascades in Zr-0.5%Nb binary alloy and pure Zr at the temperature of 300 K. Two sets of n-body interatomic potentials have been used for the Zr-Nb system. We consider a cascade energy range of 2–20 keV. Calculations show close estimations of the average number of produced Frenkel pairs in the alloy and pure Zr. A high fraction of Nb is observed in the self-interstitial configurations. Nb is mainly detected in single self-interstitial configurations, where its fraction reaches tens of percent, i.e. more than its tenfold concentration in the matrix. The basic mechanism of this phenomenon is the trapping of mobile self-interstitial configurations by niobium. The diffusion of pure zirconium and mixed zirconium-niobium self-interstitial configurations in the zirconium matrix at 300 K has been simulated. We observe a strong dependence of the estimated diffusion coefficients and fractions of Nb in self-interstitials produced in displacement cascades on the potential. read less USED (high confidence) G. Han, H. Wang, D. Lin, X. Y. Zhu, S. Hu, and H. Song, “Phase-field modeling of void anisotropic growth behavior in irradiated zirconium,” Computational Materials Science. 2017. link Times cited: 9 USED (high confidence) H. Zhang, Y. Mo, Z.-an Tian, R. S. Liu, L.-li Zhou, and Z. Hou, “The effect of pressure on the crystallization of rapidly supercooled zirconium melts.,” Physical chemistry chemical physics : PCCP. 2017. link Times cited: 25 Abstract: Molecular dynamics simulations have been performed to explor… read moreAbstract: Molecular dynamics simulations have been performed to explore the effect of pressure (P) on the crystallization of zirconium (Zr) under rapid cooling. The structural evolutions have been analysed in terms of the system energy, the pair distribution function and the largest standard cluster analysis. It was found that at the cooling rate of 1.0 × 1011 K s-1, which can crystallize Zr melts into hcp crystals via the bcc intermediate state under zero pressure, the critical pressure (Pc) for vitrification is about 28.75 GPa, and the larger the pressure, the higher the glass transition temperature Tg. At P < Pc the Ostwald's step rule is applied to Zr melts. Crystallization of rapidly super-cooled Zr melts under pressure always begins with the bcc phase and ends in the hcp crystal; the higher the pressure, the lower the onset temperature (Tc) of crystallization. Unlike the single-intermediate-state crystallization (SisC) under zero pressure, multiple-intermediate-state crystallization (MisC) is usually observed under pressure. Structural analysis reveals that if nucleation is essentially completed at the end of the first crystalline (bcc-dominated) stage, MisC will occur; otherwise, SisC occurs. The origin of such an observation is also discussed from the effect of pressure upon the thermodynamics and kinetics factors. These findings are useful for comprehensively understanding the solidification of metals under pressure. read less USED (high confidence) C. Dai, L. Balogh, Z. Yao, and M. Daymond, “The habit plane of 〈a〉-type dislocation loops in α-zirconium: an atomistic study,” Philosophical Magazine. 2017. link Times cited: 15 Abstract: We use both a model of dislocation energy and molecular dyna… read moreAbstract: We use both a model of dislocation energy and molecular dynamics (MD) simulations to explore the habit planes of 〈a〉-type dislocation loops, while cascade simulations are produced to investigate the effect of irradiation on those loops. Vacancy and interstitial loops are artificially created on perfect prism planes in MD, and they reorient to their preferred habit planes during a relaxation stage. The statistics presented in stereographic projections show that the preferred habit planes are close to the prism plane , consistent with experimental data from the literature. We also confirm that the angle between the Burgers vector and the loop’s plane is a useful parameter when identifying the stability of 〈a〉-type dislocation loops. read less USED (high confidence) Y. Ovcharenko et al., “A Study of Atomic Displacements Produced in Cascades in Irradiated α-Zr by Using Molecular Dynamics Simulations,” Metallofizika I Noveishie Tekhnologii. 2016. link Times cited: 1 Abstract: We study the cascades’ formation, development and annealing … read moreAbstract: We study the cascades’ formation, development and annealing in pure zirconium crystals irradiated in different irradiation conditions. Statistical and geometric properties of cascades are studied in details by varying sample temperature, energy of primary knocked atoms, and direction of their motion. A possibility of channelling at cascades development is shown; it results in formation of crowdions. A change in statistical properties of the crystal during cascades’ development and a relaxation time of cascades are studied. A possibility of formation of different-type defects after cascades’ annealing is discussed. read less USED (high confidence) V. Kharchenko, D. Kharchenko, X. Wu, B. Wen, L. Wu, and W. Zhang, “An Atomic Scale Study of Structural and Electronic Properties for α-Zirconium with Single Vacancies and Vacancy Clusters,” Metallofizika I Noveishie Tekhnologii. 2016. link Times cited: 2 Abstract: We study structural, electronic, and energy properties of pu… read moreAbstract: We study structural, electronic, and energy properties of pure zirconium with isolated vacancies and their clusters. We discuss the lattice constant change in pure zirconium with different concentrations of isolated vacancy and different configurations of diand trivacancy. We analyse the stability of small vacancy clusters containing divacancy characterized by different distances between two vacancies and trivacancy of different configuration. As shown, the lattice constant decreases with an increase in the concentration of isolated vacancies, whereas single vacancy formation energy increases indicating that isolated vacancies will tend to form clusters. By studying stability of small vacancy clusters containing diand trivacancies, it is shown that, if the distance between vacancies in a cluster does not exceed the firstneighbours’ distance, the corresponding vacancy cluster will be stable. In the opposite case, the interaction between vacancies in divacancy promotes formation of isolated vacancies, whereas the trivacancy will decompose into divacancy and isolated vacancy or three isolated vacancies, depending on distances between vacancies in trivacancy. Distributions of electronic density and density of states for pure zirconium with single vacancy as well as the most stable configurations of diand trivacancies are studied in detail. read less USED (high confidence) T. L. Underwood and G. Ackland, “monteswitch : A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo,” Comput. Phys. Commun. 2016. link Times cited: 6 USED (high confidence) Z. Lu, A. Chernatynskiy, M. J. Noordhoek, S. Sinnott, and S. Phillpot, “Nanoindentation of Zr By Molecular Dynamics Simulation,” Journal of Nuclear Materials. 2015. link Times cited: 28 USED (high confidence) A. K. Revelly et al., “High-purity Zirconium under Niobium ion implantation: possibility of a dynamic precipitation?,” Philosophical Magazine. 2015. link Times cited: 7 Abstract: High-purity (6N purity) Zirconium was subjected to different… read moreAbstract: High-purity (6N purity) Zirconium was subjected to different Niobium ion (Nb+) fluences in a particle accelerator. Grazing incidence X-ray diffraction confirmed subsurface phase transformation. While an approximate scaling was noted between Nb+ fluence and quantum of phase transformation, the sample subjected to the highest ion irradiation also showed significant subsurface shear residual stresses (τ13). Molecular dynamics simulations, considering momentum transfer, revealed a drop in τ13 beyond a critical displacements per atom or Nb+ fluence. High-resolution cross-sectional transmission electron microscopy (HRXTEM) confirmed formation of bcc (body-centred cubic) β phase and also linked τ13 with such transformation. HRXTEM revealed, at about 100 nm depth, presence of 10–15% β with 2–15 nm size. The β particles and the surrounding α also had significant microscopic shear strains. The dynamic nature of the Nb implantation is expected to create fluctuations in temperature, Nb concentration and relative lattice damage. Such fluctuation, on the other hand, is/was hypothesized to dynamically alter the critical nuclei size: a clear possibility of ‘dynamic precipitation’. read less USED (high confidence) N. Wang et al., “Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations,” RSC Advances. 2015. link Times cited: 5 Abstract: Understanding the structural characteristics of U–Zr alloys … read moreAbstract: Understanding the structural characteristics of U–Zr alloys is significant because they are very promising candidates for core materials in Gen IV nuclear reactors. In this work, we developed an embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations and studied the structural, thermodynamic, and atomic-transport characteristics of liquid U–Zr alloys by molecular dynamics simulations based on this embedded atom model. The results showed that the mixed volume of U and Zr increased and the formation enthalpy of mixing was positive. The self-diffusion in liquid U–10Zr alloy obeyed the Arrhenius activation process; linear correlation coefficients were about 0.98 for the Arrhenius plots. The activation energies were evaluated as 33.9 and 32.6 kJ mol−1 and the preexponential factors at 23.73 and 21.88 × 10−5 cm2 s−1 for U and Zr, respectively. read less USED (high confidence) R. Cao, Y. Deng, and C. Deng, “Hardening and crystallization in monatomic metallic glass during elastic cycling,” Journal of Materials Research. 2015. link Times cited: 9 Abstract: While conventional metallic glass (MG) is usually an alloy t… read moreAbstract: While conventional metallic glass (MG) is usually an alloy that contains at least two types of different elements, monatomic metallic glass (MMG) in body-centered cubic metals has recently been vitrified experimentally through ultrafast quenching. In this research, MMG in Ta was vitrified by molecular dynamics simulations and used as a model system to explore the atomistic mechanism of hardening in MG under cyclic loading well below the yield point. It was found that significant structural ordering was caused during the elastic cycling without accumulating apparent plastic strain, which ultimately led to the crystallization of MG that has been long conjectured but rarely directly proved before. It was also revealed that tensile stresses were more likely to induce structural ordering and crystallization in MG than compressive stresses. read less USED (high confidence) E. Dolgusheva and V. Trubitsin, “Study of peculiarities of the thermal expansion of zirconium thin films by molecular-dynamics simulation,” arXiv: Materials Science. 2015. link Times cited: 2 USED (high confidence) N. Chaari, E. Clouet, and D. Rodney, “First order pyramidal slip of 1/3 screw dislocations in zirconium,” arXiv: Materials Science. 2014. link Times cited: 14 USED (high confidence) N. Chaari, E. Clouet, and D. Rodney, “First Order Pyramidal Slip of $1/3 ⟨1\bar210⟩$1/3⟨12¯10⟩ Screw Dislocations in Zirconium,” Metallurgical and Materials Transactions A. 2014. link Times cited: 16 USED (high confidence) A. K. Revelly et al., “Grain boundary energy and relative ion damage: experimental observation and molecular dynamics simulation,” Philosophical Magazine Letters. 2014. link Times cited: 3 Abstract: In large-grained (>1 mm grain size), high-purity (200 ppm of… read moreAbstract: In large-grained (>1 mm grain size), high-purity (200 ppm of oxygen as major impurity), single-phase Zirconium: a combination of thermal grooving and molecular statics (MS) enabled measurements of γGB (grain boundary energy). Controlled focused ion beam damage, with Ga+ (galium) ions, provided a clear scaling between γGB and damage kinetics. The latter was obtained through direct observations on apparent grain boundary width by high-resolution electron backscattered diffraction. MS simulations were also used to create tilt boundaries of different γGB. Molecular dynamics, on the other hand, simulated grain boundary damage through Ga+ ion implantation. Simulations, capturing the momentum transfer, reproduced a qualitatively similar trend of γGB dependence of experimental ion damage. read less USED (high confidence) A. K. Revelly et al., “Orientation sensitivity of focused ion beam damage in pure zirconium: direct experimental observations and molecular dynamics simulations,” Philosophical Magazine. 2014. link Times cited: 8 Abstract: A high-purity predominantly single crystalline zirconium was… read moreAbstract: A high-purity predominantly single crystalline zirconium was subjected to controlled focused ion beam (FIB) damage. Damage estimates were obtained from electron backscattered diffraction (EBSD) and nano-indentation measurements on exactly the same area/orientation. The damage kinetics, between different crystallographic orientations, differed by one order of magnitude and a clear hierarchy of orientation sensitive ion damage emerged. Use of a simple geometric approach, linear density of atoms and corresponding scattering cross-sections to impinging gallium ions, could differentiate between extreme damage kinetics; but failed when such differences were relatively minor. Numerically intensive molecular dynamics (MD) simulations, on the other hand, were more effective. However, MD simulations or direct EBSD observations failed to justify anisotropic irradiation hardening (AIH): 3–8 times more hardening for near basal. Though explanation for AIH is indirect, evidence and rationalization for orientation-sensitive radiation damage appears clear and statistically reproducible. read less USED (high confidence) R. K. Siripurapu, “Molecular Dynamics Study of Zirconium and Zirconium Hydride.” 2013. link Times cited: 2 USED (high confidence) A. Serra and D. Bacon, “Atomic-level computer simulation of the interaction between dislocations and interstitial loops in α-zirconium,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 13 Abstract: Zirconium is an important metal for internal components of n… read moreAbstract: Zirconium is an important metal for internal components of nuclear reactors, yet there have been few computer simulation studies of the interaction between dislocations and interstitial dislocation loops that are created in this metal by radiation damage. Reaction mechanisms have been simulated in this work by using an interatomic potential developed by Mendelev and Ackland (2007 Phil. Mag. Lett. 87 349) that has been shown to provide a good description of the core structure and glide resistance of dislocations on the principal slip plane . The interaction of both edge and screw dislocations of the slip system with small prismatic loops containing up to 156 interstitial atoms has been considered. If a loop intersects the dislocation glide plane it becomes absorbed on the dislocation line in most situations. If it does not intersect the glide plane but has a Burgers vector inclined to that of the dislocation, it glides to and is absorbed by the line in most cases. The obstacle resistance of loops is relatively strong for screw dislocations in comparison with edges, but loop absorption by screws is only temporary. read less USED (high confidence) E. Clouet, “Screw dislocation in zirconium: an ab initio study,” Physical Review B. 2012. link Times cited: 81 Abstract: Plasticity in zirconium is controlled by $1/3\ensuremath{\la… read moreAbstract: Plasticity in zirconium is controlled by $1/3\ensuremath{\langle}1\overline{2}10\ensuremath{\rangle}$ screw dislocations gliding in the prism planes of the hexagonal close-packed structure. This prismatic and not basal glide is observed for a given set of transition metals like zirconium and is known to be related to the number of valence electrons in the d band. We use ab initio calculations based on the density functional theory to study the core structure of screw dislocations in zirconium. Dislocations are found to dissociate in the prism plane in two partial dislocations, each with a pure screw character. Ab initio calculations also show that the dissociation in the basal plane is unstable. We calculate then the Peierls barrier for a screw dislocation gliding in the prism plane and obtain a small barrier. The Peierls stress deduced from this barrier is lower than 21 MPa, which is in agreement with experimental data. The ability of an empirical potential relying on the embedded atom method (EAM) to model dislocations in zirconium is also tested against these ab initio calculations. read less USED (high confidence) E. Dolgusheva and V. Y. Trubitsyn, “Molecular dynamics investigation of the structural stability of body-centered cubic zirconium nanofilms,” Physics of the Solid State. 2012. link Times cited: 6 USED (high confidence) V. K. Sutrakar and D. Mahapatra, “Designing copper–zirconium based nanowires for improving yield strength and plasticity by configuring surface atoms,” Journal of Nanoparticle Research. 2011. link Times cited: 5 USED (high confidence) V. K. Sutrakar and D. R. Mahapatra, “Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire,” Journal of Nanoparticle Research. 2011. link Times cited: 8 USED (high confidence) S. Li et al., “Inverse Martensitic Transformation in Zr Nanowires,” Physical Review B. 2010. link Times cited: 23 Abstract: Like martensitic transformations MTs, inverse martensitic tr… read moreAbstract: Like martensitic transformations MTs, inverse martensitic transformations IMTs are shear-dominant diffusionless transformations, but are driven by reduction in interfacial energies rather than bulk free energies, and exhibit distinctive behavior such as instantaneous initiation like spinodal decomposition and self-limiting lengthscale. Bulk Zr metal is known to undergo normal MT from the high-temperature bcc phase to the low-temperature hcp phase. Using molecular dynamics simulations we demonstrate that, unlike in the bulk, an IMT to the bcc structure can occur in 1 100-oriented hcp Zr nanowires at low temperatures, which is driven by the reduction in the nanowire surface energy. The bcc domains subsequently become distorted and transform into a new 1 ¯ 1 20-oriented hcp domain, leading to reorientation of the nanowire. This behavior has implications for the study of structural transformations at the nanoscale and surface patterning. read less USED (high confidence) E. Dolgusheva and V. Trubitsin, “Influence of the size and shape of free nanoparticles on the local changes in the lattice parameter and on the structural stability of body-centered cubic zirconium and iron,” Physics of the Solid State. 2010. link Times cited: 2 USED (high confidence) A. Serra and D. Bacon, “Interaction of a moving twin boundary with perfect dislocations and loops in a hcp metal,” Philosophical Magazine. 2010. link Times cited: 42 Abstract: Atomic-scale computer simulation is used to investigate the … read moreAbstract: Atomic-scale computer simulation is used to investigate the interaction of a moving {1012} twin boundary in a hcp metal with either a straight 1/3 dislocation lying perpendicular to the direction of twinning shear or a periodic row of perfect dislocation loops. The screw dislocation does not decompose in the moving interface and has no effect on its motion. The 60°-mixed dislocation is attracted by the boundary and decomposes into twinning dislocations and a disconnection (an interfacial defect with both step and dislocation character): the sign of the crystal dislocation determines the form of the disconnection and, thus, its effect on twin boundary motion. Boundary reactions with crystal dislocations are likely to be important for assisting the twinning process. Loops with Burgers vector, b , parallel to the interface are reformed in the other crystal after the twin boundary has passed through. The boundary attracts both interstitial and vacancy dislocation loops with inclined b , but is not transparent to them because the complete loop is swept along its glide prism by the moving interface. Depending on its nature, a loop either retains its structure in its parent crystal or is absorbed in the interface. The decomposition product in the latter case is consistent with the reactions of straight dislocations. The results indicate that twinning is efficient at sweeping loops from the microstructure when their density is low and is suppressed by loops when their density is high. read less USED (high confidence) M. Mendelev and B. Bokstein, “Molecular dynamics study of self-diffusion in Zr,” Philosophical Magazine. 2010. link Times cited: 56 Abstract: We employed a recently developed semi-empirical Zr potential… read moreAbstract: We employed a recently developed semi-empirical Zr potential to determine the diffusivities in hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from molecular dynamics (MD) simulation rather than from theoretical methods using T = 0 calculations. Our MD simulation indicates that the diffusion proceeds via the interstitial mechanism in hcp Zr, and both vacancy and interstitial mechanisms contribute to diffusivity in bcc Zr. The agreement with the experimental data is excellent for hcp Zr and rather good for bcc Zr at high temperatures, but there is considerable disagreement at low temperatures. read less USED (high confidence) E. Dolgusheva and V. Trubitsin, “Molecular dynamics investigation of the size effect upon the β → α transformation in Zr nanocrystals,” Physics of the Solid State. 2009. link Times cited: 5 USED (high confidence) C. Grégoire, “Dynamic behaviour of nano-sized voids in hexagonal close-packed materials.” 2018. link Times cited: 0 Abstract: The dynamic behaviour and failure mechanisms of nano-sized v… read moreAbstract: The dynamic behaviour and failure mechanisms of nano-sized voids in single crystals is studied for three hexagonal close-packed materials by means of molecular dynamics simulations. Our study reveals that in Magnesium the response is highly anisotropic leading to a brittle to ductile transition in the failure modes under different load orientations. This transition is accompanied by different mechanisms of deformation and is associated with the anisotropic HCP lattice structure of Mg and the associated barrier for dislocation motion. Remarkably, brittle failure is observed when external loads produce a high stress triaxiality while the response is more ductile when the stress triaxiality decreases. On the other hand, the failure in other two hexagonal close-packed materials studied in this work, i.e, Titanium and Zirconium, is more ductile, in high contrast with the brittle failure observed in Magnesium. We find that this difference is due to the fact that nano-sized voids in Titanium and Zirconium emit substantially more dislocations than Magnesium, allowing for large displacements of the atoms and plastic work, including non-basal planes. Based on our findings, we postulate that this brittle failure in Magnesium is due to a competition between dislocations emission in the basal plane and crack propagation in non-basal planes. Thus, we propose to use the ratio between unstable stacking fault and surface energy in these materials to assess the tendency of hexagonal close-packed materials and alloys to fail under brittle or ductile modes. Using this ratio, we critically identify the low surface energy of Mg as responsible for this brittle behaviour and recommend that Mg-based alloys with large surface energies can lead to better performance for dynamic applications. The fundamental mechanisms observed, therefore, explain the low spall strength of Mg and suggest the possibility of manipulating some mechanisms to increase ductility and spall strength of new lightweight Mg alloys. read less USED (high confidence) S. Di, Z. Yao, M. Daymond, X. Zu, S. Peng, and F. Gao, “Dislocation-accelerated void formation under irradiation in zirconium,” Acta Materialia. 2015. link Times cited: 25 USED (high confidence) J. Carter, W. Howland, and R. Smith, “A Rate-Theory Approach to Irradiation Damage Modeling with Random Cascades in Space and Time,” Metallurgical and Materials Transactions A. 2014. link Times cited: 4 USED (low confidence) X. Kong et al., “Effect of solute Nb and Sn on self-interstitial atom defect in zirconium-based alloys by first-principles calculations,” Journal of Nuclear Materials. 2024. link Times cited: 0 USED (low confidence) J. H. Jung, A. Forslund, P. Srinivasan, and B. Grabowski, “Dynamically stabilized phases with full
ab initio
accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition,” Physical Review B. 2023. link Times cited: 0 USED (low confidence) P. Jiang et al., “Development of U-Zr-Xe ternary interatomic potentials appropriate for simulation of defect and Xe behaviors in U-Zr system,” Journal of Nuclear Materials. 2023. link Times cited: 0 USED (low confidence) R. Xie, C. Xu, X. Tian, Q. Wang, W. Jiang, and H. Fan, “Interaction between basal edge/mixed dislocations and point defects in zirconium,” International Journal of Plasticity. 2023. link Times cited: 0 USED (low confidence) C. Sakaël, C. Domain, A. Ambard, L. Thuinet, and A. Legris, “Modelling of zirconium growth under irradiation and annealing conditions,” International Journal of Plasticity. 2023. link Times cited: 0 USED (low confidence) J. F. March-Rico and B. Wirth, “Stress states and point defect capture radii of dislocation a-loops and c-loops in alpha-zirconium,” Journal of Nuclear Materials. 2023. link Times cited: 0 USED (low confidence) Y. Liu, Y. Zhao, and Y.-chun Huang, “Understanding phase stability and deformation mechanisms of zirconium under high pressures from generalized stacking fault energy curves: A first-principles study,” Vacuum. 2023. link Times cited: 0 USED (low confidence) A. Kumar, G. Katakareddi, and N. Yedla, “High temperature tensile behavior and microstructural evolution in nano-single crystal zirconium: A molecular dynamics simulation study,” Materials Today: Proceedings. 2023. link Times cited: 0 USED (low confidence) E. Torres and C. Maxwell, “Effect of irradiation damage on the tensile deformation of α-zirconium systems: A molecular dynamics study,” Computational Materials Science. 2023. link Times cited: 1 USED (low confidence) C. N. Ekaputra, D. Weiss, J. Mogonye, and D. Dunand, “Eutectic, precipitation-strengthened alloy via laser fusion of blends of Al-7Ce-10Mg (wt.%), Zr, and Sc powders,” Acta Materialia. 2023. link Times cited: 5 USED (low confidence) A. Warwick et al., “Dislocation Density Transients and Saturation in Irradiated Zirconium,” SSRN Electronic Journal. 2023. link Times cited: 4 USED (low confidence) S. Barik and S. S. Sarangi, “Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate,” Molecular Simulation. 2022. link Times cited: 1 Abstract: ABSTRACT Molecular Dynamics simulations are used to characte… read moreAbstract: ABSTRACT Molecular Dynamics simulations are used to characterise tensile mechanical properties of zirconium single crystal nanowire by employing the second nearest neighbour modified embedded atom method (2NN-MEAM). In order to investigate the effect of temperature, diameter, and strain rate on various mechanical properties under tensile loading, the temperature is varied from 10 to 700 K for a nanowire of 2 nm diameter and at strain rate 0.0005 ps−1; diameter is varied from 1–10 nm under strain rate 0.0005 ps−1 at 300 K; strain rate is varied from 0.0005 to 0.05 ps−1 for a 2 nm diameter nanowire at 300 K. The variation of potential energy and stress with respect to strain are used to characterise different deformation regions and for the calculation of mechanical properties, such as; Young’s modulus, yield stress/strain, neck and fracture strain, ductility, etc. The results show that nanowires at lower temperature, with smaller diameter, and under high strain rate depict higher elastic responses and possess high tensile strength. The increase in fracture strain with increase in temperature, diameter, and strain rate results in increase in the ductility of the nanowire. Temperature and diameter are found to have significant roles in characterising Young’s modulus of the nanowire, whereas strain rate has no specific role in the same. Young’s modulus of bulk zirconium is calculated and the value is matched with the experimental value. read less USED (low confidence) H. Zhu, M. Qin, T. Wei, J. Davis, and M. Ionescu, “Atomic-Scale Study of He Ion Irradiation-Induced Clustering in α-Zirconium,” SSRN Electronic Journal. 2022. link Times cited: 3 USED (low confidence) G. A. Marchant and L. B. Pártay , “Nested Sampling of Materials’ Potential Energy Surfaces: Case Study of Zirconium,” MaxEnt 2022. 2022. link Times cited: 1 Abstract: : The nested sampling (NS) method was originally proposed by… read moreAbstract: : The nested sampling (NS) method was originally proposed by John Skilling to calculate the evidence in Bayesian inference. The method has since been utilised in various research fields, and here we focus on how NS has been adapted to sample the Potential Energy Surface (PES) of atomistic systems, enabling the straightforward estimation of the partition function. Using two interatomic potential models of zirconium, we demonstrate the workflow and advantages of using nested sampling to calculate pressure-temperature phase diagrams. Without any prior knowledge of the stable phases or the phase transitions, we are able to identify the melting line, as well as the transition between the body-centred-cubic and hexagonal-close-packed structures. read less USED (low confidence) H. Wang et al., “Interaction between collision cascades and nanocrack in hcp zirconium by molecular dynamics simulations,” Computational Materials Science. 2022. link Times cited: 3 USED (low confidence) J. Smutná, M. Wenman, A. Horsfield, and P. Burr, “The bonding of H in Zr under strain,” Journal of Nuclear Materials. 2022. link Times cited: 0 USED (low confidence) A. D. Masto, “Bulk and Point Defect Properties in α-Zr: Uncertainty Quantification on a Semi-Empirical Potential †,” MaxEnt 2022. 2022. link Times cited: 1 Abstract: : Modelling studies of irradiation defects in α -Zr, such as… read moreAbstract: : Modelling studies of irradiation defects in α -Zr, such as point defects and their multiple clusters, often use semi-empirical potentials because of their higher computational efficiency as compared to ab initio approaches. Such potentials rely on a fixed number of parameters that need to be fitted to a reference dataset ( ab initio and/or experimental), and their reliability is closely related to the uncertainty associated with their parameters, coming from both data inconsistency and model approximations. In this work, parametric uncertainties are quantified on a Second Moment Approximation (SMA) potential, focusing on bulk and point defect properties in α -Zr. A surrogate model, based on polynomial chaos expansion, is first built for properties of interest computed from atomistics, and simultaneously allows us to analytically compute the sensitivity indices of the observed properties to the potential parameters. This additional information is then used to select a limited number of material properties for the Bayesian inference. The posterior probability distributions of the parameters are estimated through two Markov Chain Monte Carlo (MCMC) sampling algorithms. The estimated posteriors of the model parameters are finally used to estimate materials properties (not used for the inference): in any case, most of the properties are closer to the reference ab initio and experimental data than those obtained from the original potential. read less USED (low confidence) B. Guo et al., “Unexpected dynamic transformation from a phase to b phase in zirconium alloy revealed by in-situ neutron diffraction during high temperature deformation,” Acta Materialia. 2022. link Times cited: 3 USED (low confidence) Y. Zhang et al., “Crack growth in zirconium single crystal under cyclic loading: A molecular dynamics simulation,” Physics Letters A. 2022. link Times cited: 1 USED (low confidence) Y. Liu, C. Xu, X. Tian, W. Jiang, Q. Wang, and H. Fan, “Formation of stacking fault pyramid in zirconium,” Computational Materials Science. 2022. link Times cited: 0 USED (low confidence) L. Wu, V. Kharchenko, X. Kong, and D. Kharchenko, “DFT calculations of solute-vacancy binding in Zirconium-based Zr–Nb–Sn alloy,” Nuclear Materials and Energy. 2022. link Times cited: 0 USED (low confidence) E. Torres, C. Maxwell, and T. Kaloni, “Stochastic core–shell (SCS) approximation for accelerated atomistic modeling of irradiation-induced damage in materials,” Computational Materials Science. 2022. link Times cited: 1 USED (low confidence) M. Zhou, B. Fu, Q. Hou, L. Wu, and R. Pan, “Determining the diffusion behavior of point defects in zirconium by a multiscale modelling approach,” Journal of Nuclear Materials. 2022. link Times cited: 3 USED (low confidence) V. Podgurschi, D. King, K. Luo, and M. Wenman, “Atomic scale simulation of the strain rate and temperature dependence of crack growth and stacking faults in zirconium,” Computational Materials Science. 2022. link Times cited: 4 USED (low confidence) M. K. Gupta, R. Mahapatra, and V. Panwar, “Effect of Temperature and Strain Rate Variation on Tensile Properties of a Defective Nanocrystalline Copper-Tantalum Alloy,” Journal of Scientific & Industrial Research. 2022. link Times cited: 1 Abstract: Nanocrystalline alloys of immiscible in nature are emerging … read moreAbstract: Nanocrystalline alloys of immiscible in nature are emerging topics of interest for researchers due to better mechanical stability at high temperatures. Nanocrystalline Copper-Tantalum alloy is of particular interest for research exploration due to its high strength, limited solubility and high-temperature stability. In the present work, the mechanical properties of nanocrystalline 90/10 copper-tantalum (9Cu-Ta) alloy have been investigated using the molecular dynamics approach. Embedded atom method (EAM) of potential has been used to analyze the mechanical properties at high temperatures due to the high stability of EAM in molecular dynamic simulation. At high-temperature defects plays a very important role therefore a specific 9Cu-Ta nanostructure having 3% vacancies has been selected to explore its performance under a particular type of point defect. This study has been conducted under uniaxial tensile loading. The tensile properties of this defective nanocrystalline alloy have been compared at specific temperatures i.e. 300 K, 600 K, 800 K, 1000 K and 1200 K. The study revealed that the variation in temperature from 300 K to 1200 K results in the shifting of the stress-strain graph to lower stress values. It has also been noticed that the variation in ultimate tensile strength is the least in comparison to yield strength and elastic constant for the same variation in temperature. These results indicate the importance of avoiding thermal agitations during the synthesis and surface modification of nanocrystalline copper-tantalum alloy. read less USED (low confidence) K. Krishna, “Role of Crystal Orientation on Dislocation Nucleation in Zr: A Molecular Dynamics Study,” Transactions of the Indian Institute of Metals. 2022. link Times cited: 2 USED (low confidence) C. Chen and J.-Y. Song, “A Combined Atomistic-Continuum Study on the Unfaulting of Single and Multi-layer Interstitial Dislocation Loops in Irradiated FCC and HCP Metals,” International Journal of Plasticity. 2022. link Times cited: 4 USED (low confidence) R. Xie, C. Xu, X. Tian, Q. Wang, W. Jiang, and H. Fan, “Strengthening/softening effects of vacancies on twinning deformation in zirconium,” Journal of Nuclear Materials. 2022. link Times cited: 5 USED (low confidence) É. Maras and E. Clouet, “Secondary slip of screw dislocations in zirconium,” Acta Materialia. 2021. link Times cited: 5 USED (low confidence) J. Tian, H. Wang, Q. Feng, J. Zheng, L. Xiao, and W. Zhou, “Heavy radiation damage in alpha zirconium at cryogenic temperature: A computational study,” Journal of Nuclear Materials. 2021. link Times cited: 8 USED (low confidence) C. Dai, C. Varvenne, P. Saidi, Z. Yao, M. Daymond, and L. Béland, “Stability of vacancy and interstitial dislocation loops in α-zirconium: atomistic calculations and continuum modelling,” Journal of Nuclear Materials. 2021. link Times cited: 8 USED (low confidence) E. Torres, “Atomistic study of the structure and deformation behavior of symmetric tilt grain boundaries in α-zirconium,” Computational Materials Science. 2021. link Times cited: 4 USED (low confidence) S. Starikov and D. Smirnova, “Optimized interatomic potential for atomistic simulation of Zr-Nb alloy,” Computational Materials Science. 2021. link Times cited: 15 USED (low confidence) G. Gengor, A. Mohammed, and H. Sehitoglu, “101¯2 Twin interface structure and energetics in HCP materials,” Acta Materialia. 2021. link Times cited: 6 USED (low confidence) K. An, X. Ou, X.-long An, H. Zhang, S. Ni, and M. Song, “Effects of tensile temperatures on phase transformations in zirconium by molecular dynamics simulations,” Journal of Central South University. 2021. link Times cited: 2 USED (low confidence) M. Tikhonchev and P. Kapustin, “MD simulation of interactions of atomic displacement cascades with β-Nb precipitates in a zirconium matrix,” Journal of Nuclear Materials. 2021. link Times cited: 1 USED (low confidence) R. Skelton, X. W. Zhou, and R. Karnesky, “Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium,” Journal of Nuclear Materials. 2021. link Times cited: 2 USED (low confidence) L. Wu, V. Kharchenko, X. Kong, and D. Kharchenko, “First-principle calculations of vacancy clustering in zirconium-based alloys,” Journal of Nuclear Materials. 2021. link Times cited: 3 USED (low confidence) M. Paramonov, D. Minakov, V. Fokin, D. V. Knyazev, G. S. Demyanov, and P. Levashov, “Ab initio inspection of thermophysical experiments for zirconium near melting,” Journal of Applied Physics. 2021. link Times cited: 3 Abstract: We present quantum molecular dynamics calculations of thermo… read moreAbstract: We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data is also presented. We focus on the analysis of thermal expansion, molar enthalpy, resistivity, and normal spectral emissivity of solid and liquid Zr. Possible reasons of discrepancies between the first-principles simulations and experiments are discussed. Our calculations reveal a significant volume change on melting in agreement with electrostatic levitation experiments. Meanwhile, we confirm a low value of enthalpy of fusion obtained in some pulse-heating experiments. Electrical resistivity of solid and liquid Zr is systematically underestimated in our simulations, however, the slope of resistivity temperature dependencies agrees with experiments. Our calculations predict almost constant normal spectral emissivity in liquid Zr. read less USED (low confidence) J. Tian, Q. Feng, J. Zheng, X. Liu, and W. Zhou, “Radiation damage buildup and basal vacancy cluster formation in hcp zirconium: A molecular dynamics study,” Journal of Nuclear Materials. 2021. link Times cited: 10 USED (low confidence) J.-Y. Zhang, F. Z. Dai, Z. Sun, and W.-Z. Zhang, “Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems: A molecular dynamics study,” Journal of Materials Science & Technology. 2021. link Times cited: 11 USED (low confidence) J. F. March-Rico, C. McSwain, and B. Wirth, “Quantifying the impact of an electronic drag force on defect production from high-energy displacement cascades in α-zirconium,” Journal of Nuclear Materials. 2020. link Times cited: 9 USED (low confidence) N. Khiara et al., “A novel displacement cascade driven irradiation creep mechanism in α-zirconium: A molecular dynamics study,” Journal of Nuclear Materials. 2020. link Times cited: 9 USED (low confidence) B. Lin, J. Li, Z. Wang, and J. Wang, “Dislocation nucleation from Zr–Nb bimetal interfaces cooperating with the dynamic evolution of interfacial dislocations,” International Journal of Plasticity. 2020. link Times cited: 13 USED (low confidence) S. A. Etesami, M. Laradji, and E. Asadi, “Reliability of molecular dynamics interatomic potentials for modeling of titanium in additive manufacturing processes,” Computational Materials Science. 2020. link Times cited: 5 USED (low confidence) L. Shi, M. Fullarton, and S. Phillpot, “Nanoindentation of ZrH2 by molecular dynamics simulation,” Journal of Nuclear Materials. 2020. link Times cited: 3 USED (low confidence) L. Wu, V. Kharchenko, D. Kharchenko, and R. Pan, “Energetics of binary Zr–Nb, Zr–Sn and Nb–Sn alloys and solute-vacancy binding: DFT calculations,” Materials today communications. 2020. link Times cited: 3 USED (low confidence) Y. Ouyang et al., “Molecular dynamics simulation of diffusion for Ni–Zr interface,” International Journal of Modern Physics B. 2020. link Times cited: 3 Abstract: The molecular dynamics simulation has been performed to stud… read moreAbstract: The molecular dynamics simulation has been performed to study the effects of temperature on interdiffusion of Ni–Zr system. The simulated results indicate that the thickness of Ni/Zr diffusion layer increased with increasing diffusion time, and interdiffusion results in disordered or amorphization in the diffusion zone. During the diffusion process, Ni atoms diffuse crossing the interface more easily and deeply into Zr side than Zr atoms into Ni side. The activation energies of Ni and Zr are 1.25 and 1.28 eV for Ni(100)//Zr(0001) interface, 1.33 and 1.42 eV for Ni(110)//Zr(0001) interface at the temperature range of 950–1100 K, respectively. The microscopic diffusion mechanisms for Ni atoms in Zr lattice have been studied, and the results show that the most possible diffusion mechanism is the interstitial hopping mechanism, while for Zr diffusing in Ni, the vacancy diffusion mechanism is favored. The interdiffusion for case of Ni(110)//Zr(0001) interface is more easy than that of Ni(100)//Zr(0001) interface due to the lower surface energy for the former. In the diffusion zone of Ni–Zr, some typical clusters have been identified, which are similar to those extracted from the Ni–Zr intermetallic compounds, and which are generally consistent with the experimental observations in diffusion couples. read less USED (low confidence) Y. Wu, T. Zhou, R. Yu, Q. Lai, H. Wang, and J. You, “A New Crystallization Pattern of Nested Tetrahedral Lamellar Structure for the Face-Centered Cubic Metals with Low Stacking Fault Energy,” MatSciRN: Other Materials Performance (Topic). 2020. link Times cited: 7 Abstract: It's well known that the lamellar (LAM) and five-fold-t… read moreAbstract: It's well known that the lamellar (LAM) and five-fold-twinning (FFT) structures are two primary patterns during the early crystallization stage of FCC (face-centered cubic) metals. In this letter, we add a new third one, i.e. a nested tetrahedral lamellar (NTL) structure. In common with LAM and FFT, NTL is also a mixture of FCC and HCP (hexagonal close-packed). Differently, NTL has four tetrahedral growth orientations corresponding to four cellular bulges and a central core of tetrahedral shells nested one-by-one. This NTL acts also as the precursor of FFT and it has great differences in growth morphology and kinetics with LAM. read less USED (low confidence) Z.-J. Zhou et al., “Effects of atom–electron energy exchange on radiation damage in zirconium,” Nuclear materials and energy. 2020. link Times cited: 2 USED (low confidence) K. Zhu, X. Zhang, X. Yuan, G. Li, and P. Ren, “Molecular dynamics simulation of grain size effect on friction and wear of nanocrystalline zirconium,” Proceedings of the Institution of Mechanical Engineers, Part J: Journal of Engineering Tribology. 2020. link Times cited: 5 Abstract: In this study, molecular dynamics simulation was conducted t… read moreAbstract: In this study, molecular dynamics simulation was conducted to investigate the frictional behaviors between diamond tool and zirconium (Zr) substrates at the nanoscale. The effects of grain size on friction and wear were discussed under different sliding velocities. The simulation results showed that the friction forces had similar variation tendencies under different sliding velocities. Besides, the friction responses were stronger at high sliding velocities because of the atomic adhesion while the ploughing effect was more obvious at slower sliding velocity. Moreover, both the friction forces and the wear amounts increased with the decrease in the average grain sizes of the substrates. To explain this phenomenon, the internal mechanism was investigated by using the dislocation extract algorithm and the atomic displacement analyses. The results showed that the [0001]-oriented single crystalline substrate was prone to form continuous dislocation structures moving tangentially along the sliding direction due to the characteristic of Zr's slip systems, whereas grain boundaries conducted the deformation further into the polycrystalline substrates, increasing the contact areas and causing atomic accumulation in front, both resulted in stronger friction responses and wear. Accordingly, with the decrease in average grain sizes, the substrates experienced more severe subsurface damage and the deformation mechanism of nanocrystalline Zr had evolved from dislocation emission to grain boundary rotation and sliding. read less USED (low confidence) M. Ghaemi and R. Tavakoli, “Universal correlation between the thermodynamic potentials and some physical quantities of metallic glasses as a function of cooling rate during molecular dynamics simulation,” Journal of Non-crystalline Solids. 2020. link Times cited: 2 USED (low confidence) E. Wimmer, M. Christensen, W. Wolf, W. Howland, B. Kammenzind, and R. Smith, “Hydrogen in zirconium: Atomistic simulations of diffusion and interaction with defects using a new embedded atom method potential,” Journal of Nuclear Materials. 2020. link Times cited: 23 USED (low confidence) C. I. Maxwell, J. Pencer, and E. Torres, “Atomistic simulation study of clustering and evolution of irradiation-induced defects in zirconium,” Journal of Nuclear Materials. 2020. link Times cited: 21 USED (low confidence) L. Wang, L. Hu, J. Zhao, and B. Wei, “Ultrafast growth kinetics of titanium dendrites investigated by electrostatic levitation experiments and molecular dynamics simulations,” Chemical Physics Letters. 2020. link Times cited: 3 USED (low confidence) D. Singh and A. Parashar, “Effect of Crack on the Tensile Strength of a Bicrystal Zr - A MD Based Evaluation,” Materials Science Forum. 2020. link Times cited: 2 Abstract: In this article, molecular dynamics simulations have been pe… read moreAbstract: In this article, molecular dynamics simulations have been performed to study the effect of crack on the tensile strength of a bicrystal of Zr. Bicrystal with a symmetric tilt grain boundary, with crack and without crack, are generated along [0001] tilt axis. This is further subjected to tensile loading and the stress strain response of the bicrystals with and without crack is studied. The strength of the bicrystal with crack is lower than the one without crack. read less USED (low confidence) M. Christensen et al., “Vacancy loops in Breakaway Irradiation Growth of zirconium: Insight from atomistic simulations,” Journal of Nuclear Materials. 2020. link Times cited: 12 USED (low confidence) E. Fransson and P. Erhart, “Defects from phonons: Atomic transport by concerted motion in simple crystalline metals,” Acta Materialia. 2019. link Times cited: 11 USED (low confidence) C. Dai, P. Saidi, L. Béland, Z. Yao, and M. Daymond, “Asymmetrical response of edge pyramidal dislocations in HCP zirconium under tension and compression: A molecular dynamics study,” Computational Materials Science. 2019. link Times cited: 7 USED (low confidence) D. Singh, A. Parashar, A. Kedharnath, R. Kapoor, and A. Sarkar, “Molecular dynamics-based simulations to study crack tip interaction with symmetrical and asymmetrical tilt grain boundaries in Zr,” Journal of Nuclear Materials. 2019. link Times cited: 17 USED (low confidence) C. Dai, P. Saidi, M. Topping, L. Béland, Z. Yao, and M. Daymond, “A mechanism for basal vacancy loop formation in zirconium,” Scripta Materialia. 2019. link Times cited: 15 USED (low confidence) B. Christiaen, C. Domain, L. Thuinet, A. Ambard, and A. Legris, “A new scenario for ‹c› vacancy loop formation in zirconium based on atomic-scale modeling,” Acta Materialia. 2019. link Times cited: 20 USED (low confidence) Y. Mao, D. Hu, C. Wu, Q. Liu, and Y. Xiong, “Vacancy defects effect on thermal conductivity of α-zirconium crystal,” Materials Research Express. 2019. link Times cited: 1 Abstract: As a widely employed fuel cladding material in light water r… read moreAbstract: As a widely employed fuel cladding material in light water reactor, the thermal conductivity of zirconium alloy is an important property, especially under the condition of irradiation. In this work, the effects of vacancy on the electronic and phonon thermal conductivity of α-zirconium at 600 K is investigated. The electronic thermal conductivity is calculated by applying the first principles electronic structure to the semi-classical Boltzmann transport equation under the relaxation time approximation. The reverse non-equilibrium molecular dynamics simulation is used to calculate the phonon thermal conductivity. The thermal conductivity decreases with the increase of the vacancy concentration for both phonon and electronic cases. The electronic and phonon thermal conductivities of α-zirconium are at the same magnitude. The current work shows that the electron contribution to the total thermal conductivity is higher than that from phonon. Vacancies have a more serious effect on phonon thermal conductivity than the effect on electronic thermal conductivity. Our calculated thermal conductivity of α-zirconium agrees with experimental data well. read less USED (low confidence) H. Peng et al., “Chemical effect on the structural and dynamical properties in Zr-Ni-Al liquids,” Physical Review B. 2019. link Times cited: 9 Abstract: We develop an embedded-atom method (EAM) model to perform cl… read moreAbstract: We develop an embedded-atom method (EAM) model to perform classical molecular-dynamics computer simulations of a model of Zr-Ni-Al ternary melts, based on the existing binary ones. The EAM potential is validated against a broad range of experimental data for the liquid melt, including both static-structure factors and dynamical data on the mass-transport coefficients. We use our simulation model to address the structural and dynamical changes induced by a systematic replacement of Zr by Al in ${\mathrm{Zr}}_{75\ensuremath{-}x}{\mathrm{Ni}}_{25}{\mathrm{Al}}_{x}\phantom{\rule{4pt}{0ex}}(x=0--30)$ ternary alloys. We find strong chemical-ordering effects exhibited as the locally preferred structure when the Al-concentration ${c}_{\text{Al}}$ is increased. Along with the chemical effects, effective-power-law relations are found between the self-diffusion coefficients in the melts, with an exponent that monotonically decreases with increasing Al concentration. The associated Stokes-Einstein relation between diffusivity and viscosity breaks down at higher temperature upon Al addition. We also address the influence of Al admixture on the vibrational spectrum of the melt. With increasing ${c}_{\text{Al}}$, sound waves move faster, and an optical vibrational mode is found. read less USED (low confidence) D. Singh, A. Parashar, and R. Kapoor, “Effect of Nb precipitate on defect formation and migration energies in bi-crystalline Zr,” Materials Chemistry and Physics. 2019. link Times cited: 4 USED (low confidence) R. Pan et al., “Microstructure evolution of cascade annealing in irradiated pure α-Zr: a molecular dynamics study,” Radiation Effects and Defects in Solids. 2019. link Times cited: 3 Abstract: ABSTRACT The microstructure evolutions of cascade annealing … read moreAbstract: ABSTRACT The microstructure evolutions of cascade annealing in α-Zr crystals at , 400 K, and 500 K for energy of 2, 6 and 10 keV with initially driving directions and of the primary knocked atoms are investigated by using molecular dynamics simulations. The results show that the relaxation time (τr) of cascades can play the role of an effective parameter for describing radiation damages during molecular dynamics simulations. τr of cascade with the larger surface area but with the same volume is much smaller, which promotes faster recombination of defects during cascade annealing. Energy is a crucial factor in the formation of cascade displacements of atoms and appearing of defects compared with temperature and direction of movement for initially knocking atoms. read less USED (low confidence) Y. Li, H. Chen, Y. Chen, Y. Wang, L. Shao, and W. Xiao, “Point defect effects on tensile strength of α−zirconium studied by molecular dynamics simulations,” Nuclear Materials and Energy. 2019. link Times cited: 23 USED (low confidence) C. Dai, P. Saidi, Z. Yao, L. Béland, and M. Daymond, “Deformation-free nanotwin formation in zirconium and titanium,” Materials Letters. 2019. link Times cited: 8 USED (low confidence) G. Bertolino, M. Ruda, and D. Farkas, “Fracture resistance of textured polycrystalline Zr: A simulation study,” Computational Materials Science. 2019. link Times cited: 13 USED (low confidence) V. Singh, N. Kumar, K. Krishna, G. Sharma, R. Tewari, and G. K. Dey, “Role of irradiation induced defects in altering the micro-mechanical response of Zr domains during nano indentation: A molecular dynamics study,” Computational Materials Science. 2019. link Times cited: 5 USED (low confidence) D. Singh, P. Sharma, S. Jindal, P. Kumar, P. Kumar, and A. Parashar, “Atomistic simulations to study crack tip behaviour in single crystal of bcc niobium and hcp zirconium,” Current Applied Physics. 2019. link Times cited: 33 USED (low confidence) H. Song and M. I. Mendelev, “Molecular dynamics simulation of phase competition in terbium.,” The Journal of chemical physics. 2018. link Times cited: 5 Abstract: The competition among multiple solid phases determines the f… read moreAbstract: The competition among multiple solid phases determines the final microstructures of a material. Such competition can originate at the very beginning of the solidification process. We report the results of molecular dynamics simulation of the phase competition between the hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) phases during the solidification of pure Tb. We found that the liquid supercooled below the hcp melting temperature has both bcc and hcp/fcc nuclei, but only the bcc nuclei grow such that the liquid always solidifies into the bcc phase, even at temperatures where the hcp phase is more stable. The hcp phase can only form in the last liquid droplet or at the bcc grain boundaries. Depending on the bcc grain orientations, the hcp phase jammed between the bcc grains either completely disappears or slowly grows via a solid-state massive transformation mechanism. Once the hcp phase becomes large enough, the stresses associated with its appearance can trigger a martensitic transformation. Yet, not the entire bcc phase is consumed by the martensitic transformation and the remaining bcc phase is transformed into the hcp phase via the solid-state massive transformation mechanism. Finally, if the supercooling is too large, the nucleation becomes almost barrier free and the liquid solidifies into a structure consisting of ultra-fine hcp and bcc grains after which the bcc phase quickly disappears. read less USED (low confidence) X. Yang, X.-guo Zeng, L. Chen, Y. Guo, H. Chen, and F. Wang, “Molecular dynamics simulations of the primary irradiation damage in Zirconium,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2018. link Times cited: 14 USED (low confidence) C. I. Maxwell, E. Torres, and J. Pencer, “Molecular dynamics study of hydrogen-vacancy interactions in α-zirconium,” Journal of Nuclear Materials. 2018. link Times cited: 12 USED (low confidence) A. Kromik, E. Levchenko, C. Massobrio, and A. Evteev, “Diffusion in Ni–Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling,” Advanced Theory and Simulations. 2018. link Times cited: 3 Abstract: An accurate database of diffusion properties of Ni–Zr melts … read moreAbstract: An accurate database of diffusion properties of Ni–Zr melts is generated within the framework of the molecular‐dynamics method in conjunction with a semi‐empirical many‐body interatomic potential. The reliability of the model description of Ni–Zr melts is confirmed via comparison of the simulation results with the existing experimental data on diffusion properties of Ni–Zr melts. A statistical mechanical formalism is employed to understand the behavior of the cross‐correlation between the interdiffusion flux and the force caused by the difference in the average random accelerations of atoms of different species in the short time limit t→0 . This theoretical description is exploited to analyze the simulation data on the diffusion properties of Ni–Zr melts. On this basis, it is found that in the composition range 0.25<∼xc Ni <∼x0.5 both single‐particle and collective diffusion dynamics slow down homogeneously upon undercooling of Ni–Zr melts. Furthermore, it is inferred that such homogeneous dynamical slowdown is related to the enhanced stability of undercooled melt against crystallization. As a consequence, Ni–Zr alloys within this composition range are identified as viable glass formers. read less USED (low confidence) W. Zhou et al., “Molecular dynamics simulations of high-energy displacement cascades in hcp-Zr,” Journal of Nuclear Materials. 2018. link Times cited: 30 USED (low confidence) D. Smirnova, S. Starikov, and I. Gordeev, “Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations,” Computational Materials Science. 2018. link Times cited: 13 USED (low confidence) Q.-ul-ain Sahi and Y.-S. Kim, “Molecular dynamics simulations of the coupled effects of strain and temperature on displacement cascades in α-zirconium,” Nuclear Engineering and Technology. 2018. link Times cited: 10 USED (low confidence) P. Kapustin, V. Svetukhin, and M. Tikhonchev, “Simulation of atomic displacement cascades in the binary alloy Zr-1%Nb near symmetrical tilt grain boundaries by molecular dynamics method,” Radiation Effects and Defects in Solids. 2018. link Times cited: 1 Abstract: ABSTRACT The atomic displacement cascades simulation near sy… read moreAbstract: ABSTRACT The atomic displacement cascades simulation near symmetrical tilt grain boundaries (GBs) in binary alloy Zr-1%Nb was considered in this paper. Three symmetrical tilt GBs: , with the axis of rotation and with the axis of rotation were considered. Further defect structure analysis in modeling crystallite was conducted. For atomic displacement cascades simulation, we used molecular dynamics method and two different interatomic potentials. A tendency of the point defects produced in the cascade to accumulate near the GB plane, which was an obstacle to the spread of the cascade, was discovered. The results of the point defects’ clustering produced in the cascade were obtained. Clusters of vacancies and self-interstitial atoms were represented mainly by single point defects for both potentials. Vacancies formed clusters of a large size (more than 20 vacancies per cluster) for both potentials. The maximal size of the interstitial cluster was less than 20 point defects and was formed only in one potential. Interstitial atom clusters were mainly small-sized. Significant Nb atoms’ proportion in interstitial configuration (single defects, interstitial dimmers and interstitial clusters) was established. It means than Nb atoms actively went out from crystallite matrix in interstitial configurations. read less USED (low confidence) D. Kharchenko et al., “Point defects patterning in irradiated α-zirconium: numerical study in the framework of the rate theory,” Radiation Effects and Defects in Solids. 2018. link Times cited: 3 Abstract: ABSTRACT We study point defects patterning in irradiated α-z… read moreAbstract: ABSTRACT We study point defects patterning in irradiated α-zirconium numerically. In our consideration, we exploit reaction-rate theory by taking into account sink density dynamics and a change in internal stress fields due to the presence of defects. Dynamics of defect populations are studied at different irradiation conditions. It is found that point defects patterning is accompanied by a formation of vacancy clusters; their morphology change is governed by irradiation temperature and damage rate. By using statistical analysis of spatially distributed vacancy clusters, it was shown that the characteristic size of these clusters is of several nanometers. Vacancy clusters' occupation densities and distributions over their sizes are studied in detail. read less USED (low confidence) M. Mendelev et al., “Molecular dynamics simulation of the solid-liquid interface migration in terbium.,” The Journal of chemical physics. 2018. link Times cited: 16 Abstract: We developed a Tb embedded atom method potential which prope… read moreAbstract: We developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and melting temperatures. At least three crystal phases [hcp, face-centered cubic (fcc), and bcc] described by this potential can coexist with the liquid phase. Thus, the developed potential provides an excellent test bed for studies of the completive phase nucleation and growth in a single component system. The molecular dynamics simulation showed that all crystal phases can grow from the liquid phase close to their melting temperatures. However, in the cases of the hcp and fcc growth from the liquid phase at very large supercoolings, the bcc phase forms at the solid-liquid interface in the close packed orientations in spite of the fact that both hcp and fcc phases are more stable than the bcc phase at these temperatures. This bcc phase closes the hcp and fcc phase from the liquid such that the remaining liquid solidifies into the bcc phase. The initial hcp phase then slowly continues growing in expense of the bcc phase. read less USED (low confidence) X. Tang, H.-shi Zhang, and Y.-F. Guo, “Atomistic simulations of interactions between screw dislocation and twin boundaries in zirconium,” Transactions of Nonferrous Metals Society of China. 2018. link Times cited: 6 USED (low confidence) G. Wu, H. Song, and D. Lin, “A scalable parallel framework for microstructure analysis of large-scale molecular dynamics simulations data,” Computational Materials Science. 2018. link Times cited: 3 USED (low confidence) E. Clouet, C. Varvenne, and T. Jourdan, “Elastic modeling of point-defects and their interaction,” Computational Materials Science. 2018. link Times cited: 84 USED (low confidence) Z. Islam, B. Wang, and A. Haque, “Current density effects on the microstructure of zirconium thin films,” Scripta Materialia. 2018. link Times cited: 23 USED (low confidence) S. Sempere, A. Serra, J. Boronat, and C. Cazorla, “Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical.” 2018. link Times cited: 2 Abstract: We study the structural and mobility properties of edge disl… read moreAbstract: We study the structural and mobility properties of edge dislocations in rare-gas crystals with the hexagonal close-packed (hcp) structure by using classical simulation techniques. Our results are discussed in the light of recent experimental and theoretical studies on hcp 4 He, an archetypal quantum crystal. According to our simulations classical hcp rare-gas crystals present a strong tendency towards dislocation dissociation into Shockley partials in the basal plane, similarly to what is observed in solid helium. This is due to the presence of a low-energy metastable stacking fault, of the order of 0.1 mJ/m 2 , that can get further reduced by quantum nuclear effects. We compute the minimum shear stress that induces glide of dislocations within the hcp basal plane at zero temperature, namely, the Peierls stress, and find a characteristic value of the order of 1 MPa. This threshold value is similar to the Peierls stress reported for metallic hcp solids (Zr and Cd) but orders of magnitude larger than the one estimated for solid helium. We find, however, that in contrast to classical hcp metals but in analogy to solid helium, glide of edge dislocations can be thermally activated at very low temperatures, T∼10 K, in the absence of any applied shear stress. read less USED (low confidence) R. Smith, “Atomistic simulation of martensitic transformations in zirconium nanoclusters,” Computational Condensed Matter. 2017. link Times cited: 5 USED (low confidence) C. Dai, P. Saidi, Z. Yao, and M. Daymond, “Atomistic simulations of Ni segregation to irradiation induced dislocation loops in Zr-Ni alloys,” Acta Materialia. 2017. link Times cited: 18 USED (low confidence) P. Lü, K. Zhou, X. Cai, and H. Wang, “Thermophysical properties of undercooled liquid Ni-Zr alloys: Melting temperature, density, excess volume and thermal expansion,” Computational Materials Science. 2017. link Times cited: 8 USED (low confidence) P. Saidi, C. Dai, T. Power, Z. Yao, and M. Daymond, “An embedded atom method interatomic potential for the zirconium-iron system,” Computational Materials Science. 2017. link Times cited: 5 USED (low confidence) P. Kapustin, V. Svetukhin, and M. Tikhonchev, “The interaction between atomic displacement cascades and tilt symmetrical grain boundaries in α-zirconium,” Radiation Effects and Defects in Solids. 2017. link Times cited: 10 Abstract: ABSTRACT The atomic displacement cascade simulations near sy… read moreAbstract: ABSTRACT The atomic displacement cascade simulations near symmetric tilt grain boundaries (GBs) in hexagonal close packed-Zirconium were considered in this paper. Further defect structure analysis was conducted. Four symmetrical tilt GBs –∑14, ∑14 with the axis of rotation [0 0 0 1] and ∑32, ∑32 with the axis of rotation – were considered. The molecular dynamics method was used for atomic displacement cascades’ simulation. A tendency of the point defects produced in the cascade to accumulate near the GB plane, which was an obstacle to the spread of the cascade, was discovered. The results of the point defects’ clustering produced in the cascade were obtained. The clusters of both types were represented mainly by single point defects. At the same time, vacancies formed clusters of a large size (more than 20 vacancies per cluster), while self-interstitial atom clusters were small-sized. read less USED (low confidence) G. Bertolino, M. Ruda, R. Pasianot, and D. Farkas, “Atomistic simulation of the tension/compression response of textured nanocrystalline HCP Zr,” Computational Materials Science. 2017. link Times cited: 10 USED (low confidence) R. Pan, A. Tang, Y. Wang, X. Wu, and L. Wu, “Effects of alloying elements (Sn, Fe, Cr, Nb) on mechanical properties of zirconium: Generalized stacking-fault energies from first-principles calculations,” Computational Condensed Matter. 2017. link Times cited: 16 USED (low confidence) D. Smirnova and S. Starikov, “An interatomic potential for simulation of Zr-Nb system,” Computational Materials Science. 2017. link Times cited: 37 USED (low confidence) F. Hatami, S. Feghhi, A. Arjhangmehr, and A. Esfandiarpour, “Interaction of primary cascades with different atomic grain boundaries in α-Zr: An atomic scale study,” Journal of Nuclear Materials. 2016. link Times cited: 23 USED (low confidence) Z. Wu and W. Curtin, “Mechanism and energetics of 〈c + a〉 dislocation cross-slip in hcp metals,” Proceedings of the National Academy of Sciences. 2016. link Times cited: 94 Abstract: Significance For all hexagonal close-packed (hcp) metals, th… read moreAbstract: Significance For all hexagonal close-packed (hcp) metals, the ability to plastically deform in the crystallographic c axis is crucial for achieving high ductility and high fracture toughness. 〈c+a〉 dislocation slip is the only sustainable mechanism to accommodate c-axis strain, but is difficult across the family of hcp metals. We reveal the mechanism, energy barrier, and unusual stress dependence of 〈c+a〉 dislocation cross-slip in Mg, using atomistic simulations. Our results provide mechanistic insights into 〈c+a〉 cross-slip behavior, rationalize observed changes in pyramidal I/II slip stability, enable predictions of slip trends across the family of hcp metals, and suggest that applied stresses and/or precise solid solution alloying can optimize cross-slip and enhance c-axis strain capacity, which can ultimately guide design of improved hcp alloys. Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated 〈c+a〉 dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of 〈c+a〉 dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal 〈c+a〉 dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension–compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals. read less USED (low confidence) C. Dai, L. Balogh, Z. Yao, and M. Daymond, “Atomistic simulations of the formation of -component dislocation loops in α-zirconium,” Journal of Nuclear Materials. 2016. link Times cited: 26 USED (low confidence) H. Wang, S. J. Yang, L. Hu, and B. Wei, “Molecular dynamics prediction and experimental evidence for density of normal and metastable liquid zirconium,” Chemical Physics Letters. 2016. link Times cited: 17 USED (low confidence) S. Wilson and M. Mendelev, “A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals.,” The Journal of chemical physics. 2016. link Times cited: 37 Abstract: We study correlations between the solid-liquid interface (SL… read moreAbstract: We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals). read less USED (low confidence) A. Arjhangmehr and S. Feghhi, “Irradiation deformation near different atomic grain boundaries in α-Zr: An investigation of thermodynamics and kinetics of point defects,” Scientific Reports. 2016. link Times cited: 32 USED (low confidence) K. Xiong, Y. Zhang, and J. Gu, “Deformation Twinning in Hexagonal Close-Packed Single Crystals under Uniaxial Compression,” Materials Science Forum. 2016. link Times cited: 0 Abstract: In this paper, the uniaxial compression of Mg, Ti, Zr and Co… read moreAbstract: In this paper, the uniaxial compression of Mg, Ti, Zr and Co single crystals along the direction is performed by molecular dynamics (MD) to investigate the elastic-to-plastic transition in these hexagonal close-packed (hcp) metals. Two deformation twinning modes are observed in these simulations, including the twinning in Ti, Zr and Co and the [0001] twinning in Mg. The underlying atomistic mechanisms of these twinning modes are analyzed in detail. read less USED (low confidence) Y. Jin and W. Lai, “Influence of thermal barrier effect of grain boundaries on bulk cascades in alpha-zirconium revealed by molecular dynamics simulation,” Journal of Nuclear Materials. 2016. link Times cited: 13 USED (low confidence) W. Zhou, J. Tian, J. Zheng, J. Xue, and S. Peng, “Dislocation-enhanced experimental-scale vacancy loop formation in hcp Zirconium in one single collision cascade,” Scientific Reports. 2016. link Times cited: 36 USED (low confidence) P. Olsson, K. Kese, and A. Holston, “On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation,” Journal of Nuclear Materials. 2015. link Times cited: 25 USED (low confidence) A. K. Revelly et al., “Effect of Gallium ion damage on poly-crystalline Zirconium: Direct experimental observations and molecular dynamics simulations,” Journal of Nuclear Materials. 2015. link Times cited: 6 USED (low confidence) A. P. Moore, B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, “Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics,” Journal of Nuclear Materials. 2015. link Times cited: 41 USED (low confidence) K. Ghavam and R. Gracie, “Simulations of reactions between irradiation induced 〈a〉-loops and mixed dislocation lines in zirconium,” Journal of Nuclear Materials. 2015. link Times cited: 8 USED (low confidence) S. Ono and T. Kikegawa, “Determination of the phase boundary of the omega to beta transition in Zr using in situ high-pressure and high-temperature X-ray diffraction,” Journal of Solid State Chemistry. 2015. link Times cited: 11 USED (low confidence) M. Christensen et al., “Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations,” Journal of Nuclear Materials. 2015. link Times cited: 52 USED (low confidence) Y. Fan, S. Yip, and B. Yildiz, “Autonomous basin climbing method with sampling of multiple transition pathways: application to anisotropic diffusion of point defects in hcp Zr,” Journal of Physics: Condensed Matter. 2014. link Times cited: 24 Abstract: This paper presents an extension of the autonomous basin cli… read moreAbstract: This paper presents an extension of the autonomous basin climbing (ABC) method, an atomistic activation-relaxation technique for sampling transition-state pathways. The extended algorithm (ABC-E) allows the sampling of multiple transition pathways from a given minimum, with the additional feature of identifying the pathways in the order of increasing activation barriers, thereby prioritizing them according to their importance in the kinetics. Combined with on-the-fly kinetic Monte Carlo calculations, the method is applied to simulate the anisotropic diffusion of point defects in hcp Zr. Multiple migration mechanisms are identified for both the interstitials and vacancies, and benchmarked against results from other methods in the literature. The self-interstitial atom (SIA) diffusion kinetics shows a maximum anisotropy at intermediate temperatures (400~700 K), a non-monotonic behavior that we explain to originate from the stabilities and migration mechanisms associated with different SIA sites. The accuracy of the ABC-E calculations is validated, in part, by the existing results in the literature for point defect diffusion in hcp Zr, and by benchmarking against analytical results on a hypothetical rough-energy landscape. Lastly, sampling prioritization and computational efficiency are demonstrated through a direct comparison between the ABC-E and the activation relaxation technique. read less USED (low confidence) E. Dolgusheva and V. Trubitsin, “Study of size effects in structural transformations of bcc Zr films by molecular-dynamics simulation,” Computational Materials Science. 2014. link Times cited: 11 USED (low confidence) M. Christensen et al., “Effect of alloying elements on the properties of Zr and the Zr–H system,” Journal of Nuclear Materials. 2014. link Times cited: 48 USED (low confidence) C. Ruestes, G. Bertolino, M. Ruda, D. Farkas, and E. Bringa, “Grain size effects in the deformation of [0 0 0 1] textured nanocrystalline Zr,” Scripta Materialia. 2014. link Times cited: 32 USED (low confidence) M. A. Bhatia and K. Solanki, “Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials,” Journal of Applied Physics. 2013. link Times cited: 34 Abstract: Molecular static simulations of 190 symmetric tilt grain bou… read moreAbstract: Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has ... read less USED (low confidence) N. Lazarev and A. Bakai, “Atomistic simulation of primary damages in Fe, Ni and Zr,” Journal of Supercritical Fluids. 2013. link Times cited: 9 USED (low confidence) M. J. Noordhoek, T. Liang, Z. Lu, T.-R. Shan, S. Sinnott, and S. Phillpot, “Charge-optimized many-body (COMB) potential for zirconium,” Journal of Nuclear Materials. 2013. link Times cited: 23 USED (low confidence) S. Di, Z. Yao, M. Daymond, and F. Gao, “Molecular dynamics simulations of irradiation cascades in alpha-zirconium under macroscopic strain,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2013. link Times cited: 36 USED (low confidence) A. Salati, E. Mokhtari, M. Panjepour, and G. Aryanpour, “Reduction of the allotropic transition temperature in nanocrystalline zirconium: Predicted by modified equation of state (MEOS) method and molecular dynamics simulation,” Journal of Physics and Chemistry of Solids. 2013. link Times cited: 1 USED (low confidence) D. E. Smirnova, S. Starikov, S. Starikov, V. Stegailov, and V. Stegailov, “Interatomic potential for uranium in a wide range of pressures and temperatures,” Journal of Physics: Condensed Matter. 2012. link Times cited: 3 Abstract: Using the force-matching method we develop an interatomic po… read moreAbstract: Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of α-U and γ-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the α–γ transition at 3 GPa agree well with the experimental phase diagram of uranium. read less USED (low confidence) V. Paidar, “Displacive processes in systems with bcc parent lattice,” Progress in Materials Science. 2011. link Times cited: 5 USED (low confidence) M. Ruda, D. Farkas, and G. Bertolino, “Twinning and phase transformations in Zr crack tips,” Computational Materials Science. 2010. link Times cited: 19 USED (low confidence) H. Khater and D. Bacon, “Dislocation core structure and dynamics in two atomic models of α-zirconium,” Acta Materialia. 2010. link Times cited: 55 USED (low confidence) C. Becquart and C. Domain, “Molecular dynamics simulations of damage and plasticity: The role of ab initio calculations in the development of interatomic potentials,” Philosophical Magazine. 2009. link Times cited: 7 Abstract: Predicting the behaviour of a component under irradiation or… read moreAbstract: Predicting the behaviour of a component under irradiation or submitted to an external load often requires understanding the evolution of its microstructure. This usually requires knowledge of the mechanisms taking place at the atomic level, which are introduced in multiscale-type modelling suites. In this context, interatomic potentials are necessary ingredients for most simulation techniques at the atomic level. They have been used for more than 40 years in various areas of materials science and, in particular, in the fields of radiation damage and plasticity. These simulations have shed particular light on the role of solute atoms in the formation of the primary damage or the motion of dislocations. However, ab initio calculations, as well as comparison of the results obtained with different interatomic potentials have indicated some failures in these potentials, which led to the building of new potentials. This article highlights how ab initio calculations, which nowadays constitute the state of the art method to predict atomic properties can (and will) increasingly contribute to the assessment, validation and building of interatomic potentials. read less USED (low confidence) M. Mendelev and Y. Mishin, “Molecular dynamics study of self-diffusion in bcc Fe,” Physical Review B. 2009. link Times cited: 99 Abstract: A semiempirical interatomic potential for Fe was used to cal… read moreAbstract: A semiempirical interatomic potential for Fe was used to calculate the diffusivity in bcc Fe assuming the vacancy and interstitial mechanisms of self-diffusion. Point-defect concentrations and diffusivities were obtained directly from molecular dynamics (MD) simulations. It was found that self-diffusion in bcc Fe is controlled by the vacancy mechanism at all temperatures. This result is due to the fact that the equilibrium vacancy concentration is always much larger than the equilibrium interstitial concentration. The predominance of the equilibrium vacancy concentration over the interstitial concentration is explained by the lower vacancy-formation energy at low temperatures and high vacancy-formation entropy at high temperatures. The calculated diffusivity is in good agreement with experimental data. The MD simulations were also used to test the quasiharmonic (QH) approximation for point-defect calculations. It was found that the QH approximation can considerably underestimate variations in point-defect characteristics with temperature. read less USED (low confidence) G. Ackland, A. Jones, and R. Noble-Eddy, “Molecular dynamics simulations of the martensitic phase transition process,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2008. link Times cited: 31 USED (low confidence) M. Mendelev, D. Rehbein, R. Ott, M. Kramer, and D. Sordelet, “Computer simulation and experimental study of elastic properties of amorphous Cu-Zr alloys,” Journal of Applied Physics. 2007. link Times cited: 57 Abstract: Molecular-dynamics simulations were performed to determine t… read moreAbstract: Molecular-dynamics simulations were performed to determine the elastic constants of CuxZr100−x (33.3≤x≤64.5) metallic glasses at room temperature. The accuracy of the interatomic potentials used to obtain the model glass structures was tested by comparing to the total structure factors obtained from high-energy synchrotron x-ray diffraction and, more importantly, to acoustic velocities measured from melt spun ribbons. Both the simulated and measured acoustic velocities increased at comparable rates with increasing Cu concentration, but the former underestimated the latter by about 10%. Young’s moduli of the simulated models were determined by combining the ultrasonic data with densities that were obtained from simulations. In addition, the compositional dependence of Poisson’s ratio, shear modulus, and bulk modulus for this series of simulated metallic glasses was determined. Examination of partial-pair correlations deduced from simulated glass structures shows a correlation between higher bulk moduli in ... read less USED (low confidence) M. Mendelev, D. Sordelet, and M. Kramer, “Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses,” Journal of Applied Physics. 2007. link Times cited: 292 Abstract: We propose a method of using atomistic computer simulations … read moreAbstract: We propose a method of using atomistic computer simulations to obtain partial pair correlation functions from wide angle diffraction experiments with metallic liquids and their glasses. In this method, a model is first created using a semiempirical interatomic potential and then an additional atomic force is added to improve the agreement with experimental diffraction data. To illustrate this approach, the structure of an amorphous Cu64.5Zr35.5 alloy is highlighted, where we present the results for the semiempirical many-body potential and fitting to x-ray diffraction data. While only x-ray diffraction data were used in the present work, the method can be easily adapted to the case when there are also data from neutron diffraction or even in combination. Moreover, this method can be employed in the case of multicomponent systems when the data of several diffraction experiments can be combined. read less USED (low confidence) P. Saidi, M. Topping, C. Dai, F. Long, L. Béland, and M. Daymond, “The dependence of damage accumulation on irradiation dose rate in zirconium alloys: Rate theory, atomistic simulation and experimental validation,” Journal of Nuclear Materials. 2021. link Times cited: 7 USED (low confidence) G. Ackland and G. Bonny, “Interatomic Potential Development,” Comprehensive Nuclear Materials. 2020. link Times cited: 4 USED (low confidence) C. Becquart, A. Backer, and C. Domain, “Atomistic Modeling of Radiation Damage in Metallic Alloys.” 2018. link Times cited: 11 USED (low confidence) M. Christensen et al., “Effect of Hydrogen on Dimensional Changes of Zirconium and the Influence of Alloying Elements: First-Principles and Classical Simulations of Point Defects, Dislocation Loops, and Hydrides.” 2015. link Times cited: 10 USED (low confidence) B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, “Atomistic Investigations of Intrinsic and Extrinsic Point Defects in bcc Uranium.” 2013. link Times cited: 6 USED (low confidence) P. K. Nandi and J. Eapen, “Cascade Overlap in hcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations,” MRS Proceedings. 2013. link Times cited: 3 USED (low confidence) H. Urbassek and L. Sandoval, “Molecular dynamics modeling of martensitic transformations in steels.” 2012. link Times cited: 17 Abstract: Abstract: Molecular dynamics simulation constitutes an appea… read moreAbstract: Abstract: Molecular dynamics simulation constitutes an appealing method to study, on an atomistic basis, the processes and mechanisms of martensitic phase transformations. Its use requires the existence of reliable interatomic potentials which adequately describe the properties of the phases. In this review we present a few recent examples demonstrating the application of this method to the study of the martensitic phase transition in iron. Besides phase changes in bulk materials, transformations in small systems (nanowires) are also considered. read less USED (low confidence) O. Kastner, “Lattice Transformations in 3D Crystals.” 2012. link Times cited: 0 USED (low confidence) O. Kastner and G. Ackland, “Mesoscale kinetics produces martensitic microstructure,” Journal of The Mechanics and Physics of Solids. 2009. link Times cited: 29 NOT USED (low confidence) A. D. Masto, J. Baccou, G. Tréglia, F. Ribeiro, and C. Varvenne, “Insights on the capabilities and improvement ability of classical many-body potentials: Application to α-zirconium,” Computational Materials Science. 2024. link Times cited: 0 NOT USED (low confidence) H. Mei et al., “Development of Machine Learning and Empirical Interatomic Potentials for the Binary Zr-Sn System,” Journal of Nuclear Materials. 2023. link Times cited: 0 NOT USED (low confidence) Y.-F. Wu, W. Yu, and S. Shen, “Developing an analytical bond-order potential for Hf/Nb/Ta/Zr/C system using machine learning global optimization,” Ceramics International. 2023. link Times cited: 0 NOT USED (low confidence) B. Yao, Z. R. Liu, D. Legut, and R. F. Zhang, “Hybrid potential model with high feasibility and flexibility for metallic and covalent solids,” Physical Review B. 2023. link Times cited: 0 NOT USED (low confidence) P. Lafourcade et al., “Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning,” Computational Materials Science. 2023. link Times cited: 0 NOT USED (low confidence) A. Allera, A. Goryaeva, P. Lafourcade, J. Maillet, and M. Marinica, “Neighbors Map: An efficient atomic descriptor for structural analysis,” Computational Materials Science. 2023. link Times cited: 1 NOT USED (low confidence) Y. Luo, J. A. Meziere, G. Samolyuk, G. Hart, M. Daymond, and L. K. B’eland, “A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity.,” Journal of chemical theory and computation. 2023. link Times cited: 0 Abstract: Machine learning force fields (MLFFs) are an increasingly po… read moreAbstract: Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here we propose a hybrid small-cell approach that combines attributes of both offline and active learning to systematically expand a quantum-mechanical (QM) database while constructing MLFFs with increasing model complexity. Our MLFFs employ the moment tensor potential formalism. During this process, we quantitatively assessed the structural properties, elastic properties, dimer potential energies, melting temperatures, phase stability, point defect formation energies, point defect migration energies, free surface energies, and generalized stacking fault (GSF) energies of Zr as predicted by our MLFFs. Unsurprisingly, the model complexity has a positive correlation with prediction accuracy. We also find that the MLFFs were able to predict the properties of out-of-sample configurations without directly including these specific configurations in the training dataset. Additionally, we generated 100 MLFFs of high complexity (1513 parameters each) that reached different local optima during training. Their predictions cluster around the benchmark DFT values, but subtle physical features such as the location of local minima on the GSF energy surface are washed out by statistical noise. read less NOT USED (low confidence) Y.-F. Wu, W. Yu, and S. Shen, “Developing a variable charge potential for Hf/Nb/Ta/Ti/Zr/O system via machine learning global optimization,” Materials & Design. 2023. link Times cited: 1 NOT USED (low confidence) M. S. Nitol, D. Dickel, and C. Barrett, “Machine learning models for predictive materials science from fundamental physics: An application to titanium and zirconium,” Acta Materialia. 2021. link Times cited: 12 NOT USED (low confidence) V. O. Kharchenko et al., “Мультимасштабне моделювання самоорганізації нерівноважних точкових дефектів в опромінюваному альфа-цирконії.” 2017. link Times cited: 5 NOT USED (low confidence) T. Okita et al., “Construction of machine-learning Zr interatomic potentials for identifying the formation process of c-type dislocation loops,” Computational Materials Science. 2022. link Times cited: 6 NOT USED (low confidence) R. Devanathan, “Interatomic Potentials for Nuclear Materials,” Handbook of Materials Modeling. 2020. link Times cited: 1 NOT USED (low confidence) С. Волегов, Р. М. Герасимов, and Р. П. Давлятшин, “MODELS OF MOLECULAR DYNAMICS: A REVIEW OF EAM-POTENTIALS. PART 2. POTENTIALS FOR MULTI-COMPONENT SYSTEMS.” 2018. link Times cited: 1 Abstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликова… read moreAbstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликована: 29 июня 2018 г. В статье представлена вторая часть обзора современных подходов и работ, посвященных построению потенциалов межатомного взаимодействия с использованием методологии погруженного атома (EAM-потенциалы). Эта часть обзора посвящена одной из наиболее остро стоящих проблем в молекулярной динамике – вопросам построения потенциалов, которые были бы пригодны для описания структуры и физико-механических свойств многокомпонентных (в первую очередь – бинарных и тернарных) материалов. Отмечены первые работы, в которых предлагались подходы к построению функций перекрестного взаимодействия для сплавов никеля и меди – как с использованием методологии EAM, так и несколько отличающийся по процедуре построения потенциал типа Финисса-Синклера. Рассматриваются работы, в которых производится сопоставление различных подходов к построению потенциалов, а также к процедуре идентификации их параметров на примере одних и тех же многокомпонентных систем (типа Al-Ni или Cu-Au). Кроме того, особый интерес представляют некоторые тернарные системы, например Fe–Ni–Cr, W–H– He или U–Mo–Xe, которые являются ключевыми для материалов атомной энергетики и которые в последние годы активно изучаются как возможные материалы для использования в термоядерных ректорах. Приведены примеры работ, в которых предлагаются и исследуются потенциалы для описания многокомпонентных систем, пригодных для использования в аэрокосмической промышленности и изготовленных прежде всего на основе никеля. Рассмотрены результаты исследований различных интерметаллических соединений, отмечены работы, в которых при помощи построенного EAM потенциала удалось количественно точно описать фазовые диаграммы соединений и вычислить характеристики фазовых переходов. read less NOT USED (low confidence) G. Ackland, “1.10 – Interatomic Potential Development.” 2012. link Times cited: 10 NOT USED (low confidence) O. Kastner, “The Method of Molecular Dynamics Simulations.” 2012. link Times cited: 0 NOT USED (low confidence) D. Bacon, Y. Osetsky, and D. Rodney, “Chapter 88 Dislocation–Obstacle Interactions at the Atomic Level.” 2009. link Times cited: 114 NOT USED (high confidence) A. Ghorbani, Y. Luo, P. Saidi, and L. Béland, “Anisotropic diffusion of radiation-induced self-interstitial clusters in HCP zirconium: A molecular dynamics and rate-theory assessment,” Scripta Materialia. 2023. link Times cited: 0 NOT USED (high confidence) O. G. Nicholls, D. Frost, V. Tuli, J. Smutná, M. Wenman, and P. Burr, “Transferability of Zr-Zr interatomic potentials,” Journal of Nuclear Materials. 2022. link Times cited: 6 NOT USED (high confidence) M. Liyanage, D. Reith, V. Eyert, and W. Curtin, “Machine learning for metallurgy V: A neural-network potential for zirconium,” Physical Review Materials. 2022. link Times cited: 3 NOT USED (high confidence) A. Warwick, M. Boleininger, and S. Dudarev, “Microstructural complexity and dimensional changes in heavily irradiated zirconium,” Physical Review Materials. 2021. link Times cited: 5 Abstract: Using atomistic simulations based on the creation-relaxation… read moreAbstract: Using atomistic simulations based on the creation-relaxation algorithm, we explore the evolution of microstructure in irradiated zirconium over a broad range of radiation exposure. In agreement with experimental observations, we find that at relatively low temperatures, microstructure evolves towards an asymptotic dynamic steady state forming at doses close to 1 dpa. Simulations show the spontaneous formation of a -type interstitial dislocation loops, gradually transforming into an a -type extended dislocation network and giving rise to macroscopic anisotropic dimensional changes in a textured material. A fully developed a -type interstitial / vacancy and c -type vacancy dislocation microstructure corresponds to the highest degree of irradiation growth anisotropy and vanishingly small volumetric swelling of the material. read less NOT USED (high confidence) P. Liu, C. Verdi, F. Karsai, and G. Kresse, “α−β
phase transition of zirconium predicted by on-the-fly machine-learned force field,” Physical Review Materials. 2020. link Times cited: 8 Abstract: The accurate prediction of solid-solid structural phase tran… read moreAbstract: The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically not possible. Here, we study the $\alpha$-$\beta$ phase transition of Zr at ambient pressure by means of on-the-fly machine-learned force fields. These are automatically generated during FP molecular dynamics (MD) simulations without the need of human intervention, while retaining almost FP accuracy. Our MD simulations successfully reproduce the first-order displacive nature of the phase transition, which is manifested by an abrupt jump of the volume and a cooperative displacement of atoms at the phase transition temperature. The phase transition is further identified by the simulated X-ray powder diffraction, and the predicted phase transition temperature is in reasonable agreement with experiment. Furthermore, we show that using a singular value decomposition and pseudo inversion of the design matrix generally improves the machine-learned force field compared to the usual inversion of the squared matrix in the regularized Bayesian regression. read less NOT USED (high confidence) B. Lin, J. Wang, J. Li, and Z. Wang, “A neural-network based framework of developing cross interaction in alloy embedded-atom method potentials: application to Zr–Nb alloy,” Journal of Physics: Condensed Matter. 2020. link Times cited: 2 Abstract: Interaction potentials are critical to molecular dynamics si… read moreAbstract: Interaction potentials are critical to molecular dynamics simulations on fundamental mechanisms at atomic scales. Combination of well-developed single-element empirical potentials via cross interaction (CI) is an important and effective way to develop alloy embedded-atom method (EAM) potentials. In this work, based on neural-network (NN) models, firstly we proposed a framework to construct CI potential functions via utilizing single-element potentials. The framework contained four steps: (1) extracting characteristic points from single-element potential functions, (2) constructing CI functions by cubic spline interpolation, (3) evaluating the accuracy of CI functions by referring to first-principle (FP) data, and (4) searching for reasonable CI functions via NN models. Then with this framework, we developed a Zr–Nb alloy CI potential utilizing the MA-III (pure Zr potential developed by Mendelev and Ackland in 2007) and the Fellinger, Park and Wilkins (FPW) (pure Nb potential developed by FPW in 2010) potentials as single-element parts. The calculated results with this Zr–Nb alloy potential showed that: (1) the newly developed CI potential functions could simultaneously present the potential-function features of Zr and Nb; (2) the normalized energy–volume curves of L12 Zr3Nb, B2 ZrNb and L12 ZrNb3 calculated by this CI potential reasonably agreed with FP results; (3) the referred MA-III Zr and FPW Nb potentials can satisfactorily reproduce the priority of prismatic slip in Zr and the tension–compression asymmetry of 〈111〉{112} slip in Nb, while other ab initio developed Zr–Nb alloy potentials cannot. Our study indicates that, this NN based framework can take full advantage of single-element potentials, and is very convenient to develop EAM potentials of alloys; moreover, the new-developed Zr–Nb alloy EAM potential can reasonably describe the complicated deformation behaviors in Zr–Nb systems. read less NOT USED (high confidence) S. Becker, E. Devijver, R. Molinier, and N. Jakse, “Glass-forming ability of elemental zirconium,” Physical Review B. 2020. link Times cited: 7 Abstract: We report large-scale molecular dynamics simulations of the … read moreAbstract: We report large-scale molecular dynamics simulations of the glass formation from the liquid phase and homogeneous nucleation phenomena of pure zirconium. For this purpose, we have built a modified embedded atom model potential in order to reproduce relevant structural, dynamic, and thermodynamic properties from ab initio and experimental data near the melting point. By means of liquid-solid interface simulations, we show that this potential provides a thermodynamic melting temperature and densities of the solid and liquid state in good agreement with experiments. Using melt-quenching simulations with one million atoms, we determine the glass transition from the temperature evolution of the inherent structure energy as well as the nose of the time-temperature-transformation curve located in the deep undercooling regime. We identify the local structural origin of the glass-forming ability as a competition between bcc and fivefold polytetrahedral structures that may represent an impediment of rapid homogeneous nucleation at such high undercoolings. This suggests the ability of single elemental zirconium to form a glass from the melt with cooling rates of at least ${10}^{12}\phantom{\rule{4pt}{0ex}}\mathrm{K}/\mathrm{s}$, compatible with modern experiments. read less NOT USED (high confidence) K. Kowalczyk-Gajewska and M. Ma’zdziarz, “Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates,” International Journal of Engineering Science. 2020. link Times cited: 5 NOT USED (high confidence) A. Plowman and C. Race, “A First Principles Study of Zirconium Grain Boundaries,” Journal of Nuclear Materials. 2020. link Times cited: 0 NOT USED (high confidence) J. Smutná, R. Fogarty, M. Wenman, and A. Horsfield, “Systematic development of
ab initio
tight-binding models for hexagonal metals,” Physical Review Materials. 2020. link Times cited: 3 Abstract: A systematic method for building an extensible tight-binding… read moreAbstract: A systematic method for building an extensible tight-binding model from ab initio calculations has been developed and tested on two hexagonal metals: Zr and Mg. The errors introduced at each level of approximation are discussed and quantified. For bulk materials, using a limited basis set of spd orbitals is shown to be sufficient to reproduce with high accuracy bulk energy versus volume curves for fcc, bcc, and hcp lattice structures, as well as the electronic density of states. However, the two-center approximation introduces errors of several tenths of eV in the pair potential, crystal-field terms, and hopping integrals. Environmentally dependent corrections to the former two have been implemented, significantly improving the accuracy. Two-center hopping integrals were corrected by taking many-center hopping integrals for a set of structures of interest, rotating them into the bond reference frame, and then fitting a smooth function through these values. Finally, a pair potential was fitted to correct remaining errors. However, this procedure is not sufficient to ensure transferability of the model, especially when point defects are introduced. In particular, it is shown to be problematic when interstitial elements are added to the model, as demonstrated in the case of octahedral self-interstitial atoms. read less NOT USED (high confidence) P. Kapustin, M. Tikhonchev, and R. Sibatov, “Distribution of niobium atoms in self-interstitial configurations in binary alloys Zr–(0.5–3)%Nb after passing the atomic displacements cascade,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 1 Abstract: The Zr–Nb alloys are widely used structural materials of mod… read moreAbstract: The Zr–Nb alloys are widely used structural materials of modern nuclear power plants, where they undergo a significant neutron irradiation. In the present work, the cascades of atomic displacements in the Zr–n%Nb binary alloy (n = 0.5%, 1%, 1.5%, 2%, 2.5%, 3%) at temperatures 0 and 600 K are studied by means of the molecular dynamics simulation. The parameters of primary radiation damage are obtained. The results show that niobium atoms are actively involved in the formation of self-interstitial configurations: the fraction of niobium atoms in these structures is significantly higher than in the matrix, it ranges from 34% to 45% for considered alloys. Mostly, the niobium atoms form single interstitials: their fraction is no less than 82% depending on the niobium fraction in the matrix. read less NOT USED (high confidence) S. Weng, T. Fu, X. Peng, and X. Chen, “Anisotropic Phase Transformation in B2 Crystalline CuZr Alloy,” Nanoscale Research Letters. 2019. link Times cited: 17 NOT USED (high confidence) M. Basaadat and M. Payami, “Elastic stiffness tensors of Zr–xNb alloy in the presence of defects: A molecular dynamics study,” International Journal of Modern Physics C. 2019. link Times cited: 3 Abstract: In a nuclear reactor, the Zr–[Formula: see text]Nb alloy, wh… read moreAbstract: In a nuclear reactor, the Zr–[Formula: see text]Nb alloy, which is used as a structural material in the core region, is irradiated by energetic particles that cause the atoms to be displaced from their lattice sites and giving rise to crystal defects. The local changes in the atomic arrangements lead to local deformations of the solid and thereby changes of its local mechanical properties. Understanding the mechanisms behind this evolution in the core region of a reactor, and its monitoring or controlling is a critical task in nuclear industry. In this work, using extensive molecular dynamics simulations, we have studied the effects of radiation damage on the local mechanical properties of Zr–[Formula: see text]Nb alloy. In the first step, the effect of Nb-concentration on the mechanical stability of homogeneous Zr–[Formula: see text]Nb alloy is investigated. In the second step, we have studied the local changes of the elastic constants due to local changes of the microstructure. These local changes include presence and accumulation of vacancies in the form of dislocation loops or voids, accumulation of Nb atoms in the form of clusters of different morphologies. This study covers both cases of [Formula: see text]K and finite temperatures up to [Formula: see text]K. read less NOT USED (high confidence) C. Dai, F. Long, P. Saidi, L. Béland, Z. Yao, and M. Daymond, “Primary damage production in the presence of extended defects and growth of vacancy-type dislocation loops in hcp zirconium,” Physical Review Materials. 2019. link Times cited: 13 Abstract: Production rates in long-term predictive radiation damage ac… read moreAbstract: Production rates in long-term predictive radiation damage accumulation models are generally considered independent of the material's microstructure for reactor components. In this study, the effect of pre-existing microstructural elements on primary damage production in alpha-Zr -- and vice-versa -- is assessed by molecular dynamics (MD) simulations. a-type dislocation loops, c-component dislocation loops and a tilt grain boundary (GB) were considered. Primary damage production is reduced in the presence of all these microstructural elements, and clustering behavior is dependent on the microstructure. Collision cascades do not cause a-type loop growth or shrinkage, but they cause c-component loop shrinkage. Cascades in the presence of the GBs produce more vacancies than interstitials. This result, as well as other theoretical, MD and experimental evidence, confirm that vacancy loops will grow in the vacancy supersaturated environment near GBs. Distinct temperature-dependent growth regimes are identified. Also, MD reveals cascade-induced events where a-type vacancy loops are absorbed by GBs. Fe segregation at the loops inhibits this cascade-induced absorption. read less NOT USED (high confidence) Y. Sun, F. Zhang, H. Song, M. Mendelev, C. Wang, and K. Ho, “Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory,” The Journal of Physical Chemistry C. 2019. link Times cited: 4 Abstract: We investigated the homogenous nucleation of the stoichiomet… read moreAbstract: We investigated the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni50Zr50 alloy using the persistent embryo method and the classical nucleation theory. The two phases become very close competitors at large supercoolings, which is consistent with the experimental observations. In the case of the B2 phase, the linear temperature dependence of the solid-liquid interface (SLI) free energy extrapolated to the melting temperature leads to the same value as the one obtained from the capillarity fluctuation method (CFM). In the case of the B33 phases, the SLI free energy is also a linear function of temperature at large supercoolings but the extrapolation to the melting temperature leads to a value which is considerably different from the CFM value. This is consistent with the large anisotropy of the SLI properties of the B33 phase nearby the melting temperature observed in the simulation of the nominally flat interface migration. read less NOT USED (high confidence) S. A. Etesami, M. Laradji, and E. Asadi, “Transferability of interatomic potentials in predicting the temperature dependency of elastic constants for titanium, zirconium and magnesium,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 4 Abstract: We present our investigation of the current state of the art… read moreAbstract: We present our investigation of the current state of the art for the transferability of molecular dynamics (MD) interatomic potentials for high temperature simulations of material processes in terms of elastic constants. With the current advancement of computer power, nanoscale computational models such as MD have the potential to accelerate optimization and development of high temperature material processes provided a robust and transferable interatomic potential. Temperature dependency of elastic constants, despite the low temperature elastic constants, is not commonly used as one of the target material properties to develop interatomic potentials for metals; thus, it is a reliable index to determine the transferability of interatomic potentials for high temperature simulations. We consider all five independent elastic constants and their temperature dependency as an index for our evaluations of available interatomic potentials for titanium (Ti), zirconium (Zr), and magnesium (Mg) as representative metals with a relatively complex crystal structure (hcp). The calculated elastic constants and their deviation from their corresponding experimental values are presented. We provide a through discussion on the transferability of each potential and summarize with the most suitable potentials for high temperature material process simulations for each considered material. read less NOT USED (high confidence) J. Yang, Y. Wang, E. Ma, A. Zaccone, L. Dai, and M. Jiang, “Structural Parameter of Orientational Order to Predict the Boson Vibrational Anomaly in Glasses.,” Physical review letters. 2019. link Times cited: 34 Abstract: It has so far remained a major challenge to quantitatively p… read moreAbstract: It has so far remained a major challenge to quantitatively predict the boson peak, a THz vibrational anomaly universal for glasses, from features in the amorphous structure. Using molecular dynamics simulations of a model Cu_{50}Zr_{50} glass, we decompose the boson peak to contributions from atoms residing in different types of Voronoi polyhedra. We then introduce a microscopic structural parameter to depict the "orientational order," using the vector pointing from the center atom to the farthest vertex of its Voronoi coordination polyhedron. This order parameter represents the most probable direction of transverse vibration at low frequencies. Its magnitude scales linearly with the boson peak intensity, and its spatial distribution accounts for the quasilocalized modes. This correlation is shown to be universal for different types of glasses. read less NOT USED (high confidence) H. Zong, G. Pilania, X. Ding, G. Ackland, and T. Lookman, “Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning,” npj Computational Materials. 2018. link Times cited: 78 NOT USED (high confidence) Y. Ouyang et al., “An interatomic potential for simulation of defects and phase change of zirconium,” Computational Materials Science. 2018. link Times cited: 6 NOT USED (high confidence) C. Varvenne and E. Clouet, “Elastic dipoles of point defects from atomistic simulations,” Physical Review B. 2017. link Times cited: 44 Abstract: The interaction of point defects with an external stress fie… read moreAbstract: The interaction of point defects with an external stress field or with other structural defects is usually well described within continuum elasticity by the elastic dipole approximation. Extraction of the elastic dipoles from atomistic simulations is therefore a fundamental step to connect an atomistic description of the defect with continuum models. This can be done either by a fitting of the point-defect displacement field, by a summation of the Kanzaki forces, or by a linking equation to the residual stress. We perform here a detailed comparison of these different available methods to extract elastic dipoles, and show that they all lead to the same values when the supercell of the atomistic simulations is large enough and when the anharmonic region around the point defect is correctly handled. But, for small simulation cells compatible with ab initio calculations, only the definition through the residual stress appears tractable. The approach is illustrated by considering various point defects (vacancy, self-interstitial, and hydrogen solute atom) in zirconium, using both empirical potentials and ab initio calculations. read less NOT USED (high confidence) R. Zhong, Q. Hou, C. Ma, B. Fu, and J. Wang, “Temperature dependence of migration features of self-interstitials in zirconium,” Chinese Physics B. 2017. link Times cited: 4 NOT USED (high confidence) Z. Yao, M. Daymond, S. Di, and Y. Idrees, “Irradiation Induced Defect Clustering in Zircaloy-2,” Applied Sciences. 2017. link Times cited: 7 Abstract: The effect of irradiation temperature and alloying elements … read moreAbstract: The effect of irradiation temperature and alloying elements on defect clustering behaviour directly from the cascade collapse in Zircaloy-2 is examined. The in-situ ioWn irradiation technique was employed to study the formation of -type dislocation loops by Kr ion irradiation at 573 K and 773 K, while the dependence of dislocation loop formationon the presence of alloying elements was investigated by comparing with the defect microstructures of pure Zr irradiated under similar conditions. The experimentally observed temperature dependence of defect clustering was further investigated using molecular dynamics (MD) simulations near the experimental irradiation temperatures. We particularly concentrate on yield and morphology of small defect clusters formed directly from cascade collapse at very low ion doses. Smaller loop size and higher defect yield (DY) in Zircaloy-2 as compared to pure Zr suggests that the presence of the major alloying element Sn increases the number of nucleation sites for the defect clusters but suppresses the point defect recombination. MD simulations at 600 and 800 K revealed that the production of both vacancy and interstitial clusters drops significantly with an increase of irradiation temperature, which is reflected in experimentally collected DY data. read less NOT USED (high confidence) A. Ready, P. Haynes, D. Rugg, and A. Sutton, “Stacking faults and the -surface on first-order pyramidal planes in -titanium,” Philosophical Magazine. 2017. link Times cited: 6 Abstract: Using first principles methods, we calculated the entire -su… read moreAbstract: Using first principles methods, we calculated the entire -surface of the first-order pyramidal planes in -titanium. Slip on these planes involving dislocations with -type Burgers vectors is one means by which -titanium polycrystals may supplement slip on prism planes with -type Burgers vectors to maintain ductility. We find one low energy and one high energy stacking fault with energies of 163 and 681 , respectively. Contrary to previous suggestions, we do not find a stable stable stacking fault at . read less NOT USED (high confidence) M. Mendelev, T. L. Underwood, and G. Ackland, “Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium.,” The Journal of chemical physics. 2016. link Times cited: 122 Abstract: New interatomic potentials describing defects, plasticity, a… read moreAbstract: New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature. read less NOT USED (high confidence) W. Szewc, L. Pizzagalli, S. Brochard, and E. Clouet, “Onset of plasticity in zirconium in relation with hydrides precipitation,” Acta Materialia. 2016. link Times cited: 14 NOT USED (high confidence) K. Wang, W. Zhu, S. Xiao, J. Chen, and W. Hu, “A new embedded-atom method approach based on the pth moment approximation,” Journal of Physics: Condensed Matter. 2016. link Times cited: 5 Abstract: Large scale atomistic simulations with suitable interatomic … read moreAbstract: Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. The quick generation of high-quality interatomic potentials is urgently needed. This largely relies on the developments of potential construction methods and algorithms in this area. Quantities of interatomic potential models have been proposed and parameterized with various methods, such as the analytic method, the force-matching approach and multi-object optimization method, in order to make the potentials more transferable. Without apparently lowering the precision for describing the target system, potentials of fewer fitting parameters (FPs) are somewhat more physically reasonable. Thus, studying methods to reduce the FP number is helpful in understanding the underlying physics of simulated systems and improving the precision of potential models. In this work, we propose an embedded-atom method (EAM) potential model consisting of a new manybody term based on the pth moment approximation to the tight binding theory and the general transformation invariance of EAM potentials, and an energy modification term represented by pairwise interactions. The pairwise interactions are evaluated by an analytic-numerical scheme without the need to know their functional forms a priori. By constructing three potentials of aluminum and comparing them with a commonly used EAM potential model, several wonderful results are obtained. First, without losing the precision of potentials, our potential of aluminum has fewer potential parameters and a smaller cutoff distance when compared with some constantly-used potentials of aluminum. This is because several physical quantities, usually serving as target quantities to match in other potentials, seem to be uniquely dependent on quantities contained in our basic reference database within the new potential model. Second, a key empirical parameter in the embedding term of the commonly used EAM model is found to be related to the effective order of moments of local density of states. This may provide a way to improve the precision of EAM potentials further through more precise approximations to tight binding theory. In addition, some critical details about construction procedures are discussed. read less NOT USED (high confidence) I. A. Alhafez, C. Ruestes, Y. Gao, and H. Urbassek, “Nanoindentation of hcp metals: a comparative simulation study of the evolution of dislocation networks,” Nanotechnology. 2016. link Times cited: 66 Abstract: Using molecular dynamics simulation, we study the nanoindent… read moreAbstract: Using molecular dynamics simulation, we study the nanoindentation of three hcp metals: Mg, Ti, and Zr. Both the basal and two prismatic surface planes are considered. We focus on the characterization of the plasticity generated in the crystal. The similarities to, and the differences from, the behavior of the more commonly investigated fcc and bcc metals are highlighted. We find that hcp metals show a larger variety than the fcc and bcc metals studied up until now. The prolific emission of prismatic loops can lead to extended plastic zones. The size of the plastic zone is quantified by the ratio f of the plastic zone radius to the radius of the contact area. We find values of between 1.6 (an almost collapsed zone) and >5; in the latter case, complex dislocation networks build up which are extended in the direction of easy glide. read less NOT USED (high confidence) K. Zhang, M. Fan, Y. Liu, J. Schroers, M. Shattuck, and C. O’Hern, “Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses.,” The Journal of chemical physics. 2015. link Times cited: 16 Abstract: When a liquid is cooled well below its melting temperature a… read moreAbstract: When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate Rc, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. Rc (or the corresponding critical casting thickness dc) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small Rc < 10(-2) K/s, pure metals and most alloys are typically poor glass-formers with large Rc > 10(10) K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with Rc approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness. read less NOT USED (high confidence) A. Dufresne, F. Ribeiro, and G. Tréglia, “How to derive tight-binding spd potentials? Application to zirconium,” Journal of Physics: Condensed Matter. 2015. link Times cited: 6 Abstract: We propose here a general methodology to derive tight-bindin… read moreAbstract: We propose here a general methodology to derive tight-binding potentials accounting for spd hybridization in transition metals, dealing simultaneously with electronic structure and energy properties. This methodology is illustrated for zirconium which is largely used for technological applications, in particular in the nuclear industry, and whose modelling is known to be complex and challenging. Such potentials are very promising. Their fits have a clear physical meaning with a limited amount of parameters and their complexity can be adjusted as a function of the problem under consideration. read less NOT USED (high confidence) Z. Lu, M. J. Noordhoek, A. Chernatynskiy, S. Sinnott, and S. Phillpot, “Deformation processes in polycrystalline Zr by molecular dynamics simulations,” Journal of Nuclear Materials. 2015. link Times cited: 25 NOT USED (high confidence) J. Crocombette, P. Notargiacomo, and M. Marinica, “Effect of the variation of the electronic density of states of zirconium and tungsten on their respective thermal conductivity evolution with temperature,” Journal of Physics: Condensed Matter. 2015. link Times cited: 11 Abstract: The thermal conductivity of zirconium and tungsten above 500… read moreAbstract: The thermal conductivity of zirconium and tungsten above 500 K is calculated with atomistic simulations using a combination of empirical potentials molecular dynamics and density functional theory calculations. The thermal conductivity is calculated in the framework of Kubo–Greenwood theory. The obtained values are in quantitative agreement with experiments. The fact that the conductivity of Zr increases with temperature while that of tungsten is essentially constant is reproduced by the calculations. The evolution with temperature of the electronic density of states of these two pseudo-gap metals proves to explain the observed variations of the conductivity. read less NOT USED (high confidence) O. Kastner and R. Shneck, “On the entropic nucleation barrier in a martensitic transformation,” Philosophical Magazine. 2015. link Times cited: 11 Abstract: The nucleation of martensite in alloys is hindered by a free… read moreAbstract: The nucleation of martensite in alloys is hindered by a free energy nucleation barrier, hence comprising contributions of the potential energy and the entropy. The leading effect is commonly attributed to the potential energy barrier due to strain fields. In this contribution, we investigate the nature of the entropic barrier by means of molecular dynamics (MD) simulations. We study a transformation process of an undercooled single crystal and examine two nucleation events observed under adiabatic conditions using vibrational mode analysis of the atomic trajectories. Our analysis shows that martensitic nucleations are indicated by transit from a state of uncorrelated into a state of correlated atomic motions. This correlation process is built up locally by a small group of atoms even before the product lattice can be recognized morphologically and it produces vibrational ‘soft’ modes along transformation paths. Phase space analyses unveil that the correlation process is characterized by narrow domains – ‘nucleation channels’ – the atomic trajectories have to pass, connecting the phase space domains of the parent and the product lattice. For a successful nucleation event, the nucleus atoms have to pass this channel collectively, which stochastically represents a rare event. Thermal fluctuations prevent finding the channel at elevated temperature and give rise for entropic stabilization of the parent phase. This ‘entropic nucleation barrier’ is reduced in the undercooled state but still effective, thus preventing the parent phase from collapsing into the product. The entropic barrier may be interpreted as the probability of a group of atoms to simultaneously pass the nucleation channel. Such group then represents a nucleus. read less NOT USED (high confidence) E. Wimmer et al., “H in α-Zr and in zirconium hydrides: solubility, effect on dimensional changes, and the role of defects,” Journal of Physics: Condensed Matter. 2015. link Times cited: 61 Abstract: Structural, thermodynamic and elastic properties of the hydr… read moreAbstract: Structural, thermodynamic and elastic properties of the hydrogen–zirconium system including all major hydrides are studied from first principles. Interstitial hydrogen atoms occupy preferentially tetrahedral sites. The calculations show that a single vacancy in α-Zr can trap up to nine hydrogen atoms. Self-interstitial Zr atoms attract hydrogen to a lesser extent. Accumulation of hydrogen atoms near self-interstitials may become a nucleation site for hydrides. By including the temperature-dependent terms of the free energy based on ab initio calculations, hydrogen adsorption isotherms are computed and shown to be in good agreement with experimental data. The solubility of hydrogen decreases in Zr under compressive strain. The volume dependence on hydrogen concentration is similar for hydrogen in solution and in hydrides. The bulk modulus increases with hydrogen concentration from 96 to 132 GPa. read less NOT USED (high confidence) R. K. Siripurapu, B. Szpunar, and J. Szpunar, “Molecular Dynamics Study of Hydrogen in α-Zirconium.” 2014. link Times cited: 9 Abstract: Molecular dynamics approach is used to simulate hydrogen (H)… read moreAbstract: Molecular dynamics approach is used to simulate hydrogen (H) diffusion in zirconium. Zirconium alloys are used in fuel channels of many nuclear reactors. Previously developed embedded atom method (EAM) and modified embedded atom method (MEAM) are tested and a good agreement with experimental data for lattice parameters, cohesive energy, and mechanical properties is obtained. Both EAM and MEAM are used to calculate hydrogen diffusion in zirconium. At higher temperatures and in the presence of hydrogen, MEAM calculation predicts an unstable zirconium structure and low diffusion coefficients. Mean square displacement (MSD) of hydrogen in bulk zirconium is calculated at a temperature range of 500–1200 K with diffusion coefficient at 500 K equals 1.92 10−7 cm2/sec and at 1200 K has a value 1.47 10−4 cm2/sec. Activation energy of hydrogen diffusion calculated using Arrhenius plot was found to be 11.3 kcal/mol which is in agreement with published experimental results. Hydrogen diffusion is the highest along basal planes of hexagonal close packed zirconium. read less NOT USED (high confidence) H. Wang, D. Xu, and R. Yang, “Defect clustering upon dislocation annihilation in α-titanium and α-zirconium with hexagonal close-packed structure,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 5 Abstract: The annihilation of vacancy- and interstitial-type dislocati… read moreAbstract: The annihilation of vacancy- and interstitial-type dislocation dipoles is investigated employing atomistic simulations and metadynamics in hexagonal close-packed (hcp) metals α-titanium and α-zirconium, with a variety of dipole heights, orientations and annealing temperatures. Molecular dynamics simulations reveal that depending on the dipole type, height, orientation, etc., dipolar configurations transform into specific reconstructed configurations at low temperature, while vacancy or interstitial clustering occurs at high temperature. The time of clustering and the lifetime of the resulting clusters are estimated through the search of the lowest-energy paths. Compared with previous knowledge on face-centered cubic (fcc) metals, the general processes of dislocation annihilation and point defect clustering are similar, however, due to the varied lattice symmetry: (1) the atomic structures of the reconstructed configurations at low temperature and the clusters at high temperature in hcp systems are different from those in fcc systems; and (2) in hcp systems the clustering process is shortened and the stability of the resulting clusters is enhanced compared with fcc systems. read less NOT USED (high confidence) C. Varvenne, O. Mackain, and E. Clouet, “Vacancy clustering in zirconium: An atomic-scale study,” Acta Materialia. 2014. link Times cited: 95 NOT USED (high confidence) Q. Peng et al., “Pressure effect on stabilities of self-Interstitials in HCP-Zirconium,” Scientific Reports. 2014. link Times cited: 20 NOT USED (high confidence) J. R. Fernández and M. I. Pascuet, “On the accurate description of uranium metallic phases: a MEAM interatomic potential approach,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 29 Abstract: A new interatomic potential in the framework of the modified… read moreAbstract: A new interatomic potential in the framework of the modified embedded atom method (MEAM) to model U metal is presented. The potential acceptably reproduces the lattice parameters and cohesive energy of the orthorhombic αU. The relative stability of the experimentally observed phase at low temperatures with respect to several other structures (bct, bcc, simple cubic, tetragonal β Np, fcc and hcp) is also taken into account. Intrinsic point defect properties compare reasonably well with data from the literature. To determine the quality of the interaction, the potential is used to study a number of properties for the pure metal at finite temperatures and the results are compared with the available data. The obtained allotropic αU ↔ γU transformation and melting temperatures are in good agreement with experimental values. Based on the simulations, a new αU ↔ γU transformation mechanism is proposed. read less NOT USED (high confidence) L. Gao et al., “Diffuse scattering as an indicator for martensitic variant selection,” Acta Materialia. 2014. link Times cited: 11 NOT USED (high confidence) D. Belashchenko, “Computer simulation of liquid metals,” Physics—Uspekhi. 2013. link Times cited: 84 Abstract: Methods for and the results of the computer simulation of li… read moreAbstract: Methods for and the results of the computer simulation of liquid metals are reviewed. Two basic methods, classical molecular dynamics with known interparticle potentials and the ab initio method, are considered. Most attention is given to the simulated results obtained using the embedded atom model (EAM). The thermodynamic, structural, and diffusion properties of liquid metal models under normal and extreme (shock) pressure conditions are considered. Liquid-metal simulated results for the Groups I–IV elements, a number of transition metals, and some binary systems (Fe–C, Fe–S) are examined. Possibilities for the simulation to account for the thermal contribution of delocalized electrons to energy and pressure are considered. Solidification features of supercooled metals are also discussed. read less NOT USED (high confidence) W. U. Tian-yu, P. Meng-Meng, L. Xiao-feng, and L. Wensheng, “Influence of Temperature and Stress on Near-Surface Cascades in Alpha-Zirconium Revealed by Molecular Dynamics Simulation,” Chinese Physics Letters. 2013. link Times cited: 3 Abstract: Molecular dynamics simulations are used to study cascades ne… read moreAbstract: Molecular dynamics simulations are used to study cascades near the surface in hcp Zr. The influences of several factors, namely the primary knock-on atom (PKA) in different layers, angle of incidence, temperature and stress, on the number and type of defects are considered. Compared to bulk cascades, near-surface cascades show different characteristics in defect type and quantity when the PKA is in different layers. Low angle incidences create surface sputtering while the effects of high angle incidences are similar to those of bulk cascades. The effect of temperature is mainly focused on the number of sputtered atoms, with little influence on the total number of surviving defects. Stress helps to create more defects and the influence of compressive stress is more prominent than tensile stress. read less NOT USED (high confidence) D. Lin, Y. Wang, S. Shang, Z. Lu, Z.-kui Liu, and X. Hui, “A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium,” Science China Physics, Mechanics and Astronomy. 2013. link Times cited: 1 NOT USED (high confidence) D. Lin, Y. Wang, S. Shang, Z. Lu, Z.-kui Liu, and X. Hui, “A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium,” Science China Physics, Mechanics and Astronomy. 2013. link Times cited: 0 NOT USED (high confidence) T. Wu, W. Lai, and B. Fu, “Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation,” Chinese Physics B. 2013. link Times cited: 8 Abstract: The non-equilibrium molecular dynamics method is adapted to … read moreAbstract: The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alpha-zirconium. By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary (GB), are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction (close-packed plane) is largest, while the values in other two directions of [20] and [010] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal. read less NOT USED (high confidence) H. Khater, A. Serra, and R. Pond, “Atomic shearing and shuffling accompanying the motion of twinning disconnections in Zirconium,” Philosophical Magazine. 2013. link Times cited: 75 Abstract: Disconnection motion along ( ) and ( ) twins in Zr is invest… read moreAbstract: Disconnection motion along ( ) and ( ) twins in Zr is investigated using atomic-scale simulation. In particular, the high mobility of glissile disconnections is studied in terms of the atomic shears and shuffles involved. Using a quasi-static simulation procedure, the displacements of individual atoms are followed as they transit from matrix sites, through interfacial sites, and hence to twin sites by repeated passages of disconnections along the interface. It is found that the overall displacements for the cases studied are those predicted by the Bilby and Crocker (1965) theory which invokes homogeneous shear deformation. However, the present work enables atomic tracks to be followed through the cores of moving disconnections. The combinations of shears and shuffles in the two twinning systems are found to be quite distinct. In addition to tracking their coordinates, the variation of hydrostatic pressure experienced by the atoms is also quantified. read less NOT USED (high confidence) G. Samolyuk, S. Golubov, Y. Osetsky, and R. Stoller, “Self-interstitial configurations in hcp Zr: a first principles analysis,” Philosophical Magazine Letters. 2013. link Times cited: 36 Abstract: The alignment of vacancy loops and voids along basal planes … read moreAbstract: The alignment of vacancy loops and voids along basal planes observed in irradiated Zr and Zr alloys requires anisotropic point-defect transport with a dominant contribution along the basal plane. For neutron irradiation, this can be explained by one-dimensional mobility of self-interstitial atom (SIA) clusters, but experiments with electron irradiation indicate unambiguously that even single SIA should exhibit anisotropic diffusion. No experimental information is available on SIA properties in Zr and the previous ab initio calculations did not provide any evidence of anisotropic diffusion mechanisms. An extensive investigation of SIAs in Zr has been performed from first principles using two different codes. It was demonstrated that the simulation cell size, type of pseudopotential, exchange-correlation functional and the c/a ratio are crucially important for determining the properties of interstitials in hcp Zr. The most stable SIA configurations lie in the basal plane, which should lead to SIA diffusion mainly along basal planes. read less NOT USED (high confidence) M. Mendelev, M. Kramer, S. Hao, K. Ho, and C. Z. Wang, “Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy,” Philosophical Magazine. 2012. link Times cited: 116 Abstract: A new interatomic potential for the Ni–Zr system is presente… read moreAbstract: A new interatomic potential for the Ni–Zr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr2 liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr2 alloy. This potential has the C 16 phase, being more stable than C 11b phase in the NiZr2 alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquid–glass transformation in the NiZr2 alloy. read less NOT USED (high confidence) G. J. Ackland, K. D’Mellow, S. L. Daraszewicz, D. J. Hepburn, M. Uhrin, and K.Stratford, “The MOLDY short-range molecular dynamics package,” Comput. Phys. Commun. 2011. link Times cited: 37 NOT USED (high confidence) A. Poty et al., “Classification of the critical resolved shear stress in the hexagonal-close-packed materials by atomic simulation: Application to α-zirconium and α-titanium,” Journal of Applied Physics. 2011. link Times cited: 71 Abstract: We have studied the hierarchy of the activation of dislocati… read moreAbstract: We have studied the hierarchy of the activation of dislocation glide in zirconium and titanium alloys and presented experimental results in zirconium alloys. We have compared the experimental results with simulations obtained by two different approaches. The first is by using the stacking fault energy maps (γ surfaces) obtained by molecular dynamics (MD) and by ab initio approaches. A good agreement was observed between the two approaches and with recent published work. The second is to compare the experimental critical resolved shear stresses (CRSS) with those determined by MD simulations based on embedded atom method (EAM) potentials. The CRSS for slip in the -direction for the basal, prismatic (type 1) and pyramidal (type 2) planes for edge dislocations are obtained. Finally, we discuss the hierarchy of the glide systems with the energy criterion of the γ surfaces and with the CRSS values and we compare with both experimental and modeling data. read less NOT USED (high confidence) N. de Diego, A. Serra, D. Bacon, and Y. Osetsky, “On the structure and mobility of point defect clusters in alpha-zirconium: a comparison for two interatomic potential models,” Modelling and Simulation in Materials Science and Engineering. 2011. link Times cited: 22 Abstract: A recent interatomic potential for alpha-zirconium (Zr) is u… read moreAbstract: A recent interatomic potential for alpha-zirconium (Zr) is used to investigate the atomic configuration and motion of point defect clusters. The structure of the single self-interstitial atom (SIA) has a strong influence on the properties of small clusters containing up to six interstitials. For a given number of defects in this size range, several configurations exist with similar formation energy but different dynamic properties, i.e. they may be sessile or glissile. The movement of small clusters is three-dimensional and involves combinations of the different configurations. As cluster size increases, the influence of the configuration of the stable single SIA vanishes and the interstitials orientate to achieve near-perfect crystal structure inside the cluster and a dislocation-core arrangement at the periphery. Movement of clusters larger than 12 SIAs is one-dimensional along the direction of the Burgers vector. The stable configurations of vacancy clusters are also studied. The results are compared with those predicted with a model based on an earlier interatomic potential. read less NOT USED (high confidence) M. Mendelev et al., “Experimental and computer simulation determination of the structural changes occurring through the liquid–glass transition in Cu–Zr alloys,” Philosophical Magazine. 2010. link Times cited: 44 Abstract: Molecular dynamics (MD) simulations were performed of the st… read moreAbstract: Molecular dynamics (MD) simulations were performed of the structural changes occurring through the liquid–glass transition in Cu–Zr alloys. The total scattering functions (TSF), and their associated primary diffuse scattering peak positions (K p), heights (K h) and full-widths at half maximum (K FWHM) were used as metrics to compare the simulations to high-energy X-ray scattering data. The residuals of difference between the model and experimental TSFs are ∼0.03 for the liquids and about 0.07 for the glasses. Over the compositional range studied, Zr1− x Cu x (0.1 ≤ x ≤ 0.9), K p, K h and K FWHM show a strong dependence on composition and temperature. The simulation and experimental data correlate well between each other. MD simulation revealed that the Cu–Zr bonds undergo the largest changes during cooling of the liquid, whereas the Cu–Cu bonds change the least. Changes in the partial-pair correlations are more readily seen in the second and third shells. The Voronoi polyhedra (VP) in glasses are dominated by only a few select types that are compositionally dependent. The relative concentrations of the dominant VPs rapidly change in their relative proportion in the deeply undercooled liquid. The experimentally determined region of best glass formability, x Cu ∼ 65%, shows the largest temperature dependent changes for the deeply undercooled liquid in the MD simulation. This region also exhibits very strong temperature dependence for the diffusivity and the total energy of the system. These data point to a strong topological change in the best glass-forming alloys and a concurrent change in the VP chemistry in the deeply undercooled liquid. read less NOT USED (high confidence) Y. Mishin, M. Asta, and J. Li, “Atomistic modeling of interfaces and their impact on microstructure and properties,” Acta Materialia. 2010. link Times cited: 418 NOT USED (high confidence) M. Mendelev, M. Asta, M. J. Rahman, and J. Hoyt, “Development of interatomic potentials appropriate for simulation of solid–liquid interface properties in Al–Mg alloys,” Philosophical Magazine. 2009. link Times cited: 126 Abstract: Different approaches are analyzed for construction of semi-e… read moreAbstract: Different approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid–liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid–liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al–Mg phase diagram. read less NOT USED (high confidence) J. Wang, J. Wang, P. Hodgson, J. Zhang, W. Yan, and C. Yang, “Effects of quenching rate on amorphous structures of Cu46Zr54 metallic glass,” Journal of Materials Processing Technology. 2009. link Times cited: 33 NOT USED (high confidence) M. Mendelev, M. Kramer, R. Ott, D. Sordelet, D. Yagodin, and P. Popel,’ “Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys,” Philosophical Magazine. 2009. link Times cited: 334 Abstract: We present a new semi-empirical potential suitable for molec… read moreAbstract: We present a new semi-empirical potential suitable for molecular dynamics simulations of liquid and amorphous Cu–Zr alloys. To provide input data for developing the potential, new experimental measurements of the structure factors for amorphous Cu64.5Zr35.5 alloy were performed. In this work, we propose a new method to include diffraction data in the potential development procedure, which also includes fitting to first-principles and liquid density and enthalpy of mixing data. To refine the new potential, we used first-principles and liquid enthalpy of mixing data published earlier combined with the densities of liquid Cu64.5Zr35.5 measured over a range of temperatures. We show that the potential predicts a liquid-to-glass transition temperature that agrees reasonably well with experimental data. Finally, we compare the new potential with two previously developed semi-empirical potentials for Cu–Zr alloys and examine their comparative and contrasting descriptions of structure and properties for Cu64.5Zr35.5 liquids and glasses. read less NOT USED (high confidence) M. Mendelev, M. J. Kramer, R. T. Ott, and D. Sordelet, “Molecular dynamics simulation of diffusion in supercooled Cu–Zr alloys,” Philosophical Magazine. 2009. link Times cited: 60 Abstract: Molecular dynamics (MD) simulations of diffusion in Cu–Zr al… read moreAbstract: Molecular dynamics (MD) simulations of diffusion in Cu–Zr alloys in their liquid and supercooled liquid states were performed using a recently developed Finnis–Sinclair many-body interatomic potential. To help assess how well the interatomic potential describes the energetics of the Cu–Zr system, the liquid structure determined by MD simulations was compared with wide-angle X-ray scattering measurements of the liquid structure for a Cu64.5Zr35.5 alloy. Diffusion was examined as a function of composition, pressure and temperature. The simulations reveal that the diffusion exhibits strong compositional dependence, with both species exhibiting minimum diffusivities at ∼70% Cu. Moreover, the MD simulations show that the activation volumes for Zr and Cu atoms exhibit a maximum near 70% Cu. Evidence is obtained that the glass transition temperature also changes strongly with composition, thereby contributing to the diffusion behaviour. The relationship between this minimum in diffusion and the apparent best glass-forming composition in the Cu–Zr system is discussed. read less NOT USED (high confidence) M. Mendelev, R. Ott, M. Heggen, M. Feuerebacher, M. Kramer, and D. Sordelet, “Deformation behavior of an amorphous Cu64.5Zr35.5 alloy: A combined computer simulation and experimental study,” Journal of Applied Physics. 2008. link Times cited: 21 Abstract: Molecular dynamics (MD) simulations were performed to examin… read moreAbstract: Molecular dynamics (MD) simulations were performed to examine the temperature-dependent elastic properties and high-temperature deformation behavior of a Cu64.5Zr35.5 amorphous alloy. From the simulations we find that the elastic constants of the amorphous solid and supercooled liquid exhibit an approximately linear temperature dependence. The predicted temperature dependence of the Young’s modulus for the amorphous solid obtained from the MD simulations is in good agreement with experimental measurements using dynamic mechanical analysis. Furthermore, the high-temperature plastic deformation behavior determined by MD simulations is qualitatively in good agreement with results from plastic deformation experiments performed on 1 mm diameter Cu64.5Zr35.5 metallic glass rods at 698 K. Notably, the MD simulations reveal that the flow softening regime of the stress-strain curve corresponds to an increase in the free volume in the atomic structure. Moreover, the simulations indicate that the atomic mobility sig... read less NOT USED (high confidence) M. Mendelev, M. Kramer, C. Becker, and M. Asta, “Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu,” Philosophical Magazine. 2008. link Times cited: 365 Abstract: We investigate the application of embedded atom method (EAM)… read moreAbstract: We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For this application, it is important that the EAM potential accurately reproduces melting properties and liquid structure, in addition to the crystalline properties most commonly fit in its development. To test the accuracy of previously published EAM potentials and to guide the development of new potential in this work, first-principles calculations have been performed and new experimental measurements of the Al and Cu liquid structure factors have been undertaken by X-ray diffraction. We demonstrate that the previously published EAM potentials predict a liquid structure that is too strongly ordered relative to measured diffraction data. We develop new EAM potentials for Al and Cu to improve the agreement with the first-principles and measured liquid diffraction data. Furthermore, we calculate liquid-phase diffusivities and find that this quantity correlates well with the liquid structure. Finally, we perform molecular dynamics simulations of crystal nucleation from the melt during quenching at constant cooling rate. We find that EAM potentials, which predict the same zero-temperature crystal properties but different liquid structures, can lead to quite different crystallization kinetics. More interestingly, we find that two potentials predicting very similar equilibrium solid and liquid properties can still produce very different crystallization kinetics under far-from-equilibrium conditions characteristic of the rapid quenching simulations employed here. read less NOT USED (high confidence) J. Duan, “Computer modeling of diffusion in Ni-rich Ni3Al and composition dependence of diffusion in γ′ Ni3Al,” Journal of Physics: Condensed Matter. 2008. link Times cited: 7 Abstract: Atomistic simulations of diffusion in off-stoichiometric Ni-… read moreAbstract: Atomistic simulations of diffusion in off-stoichiometric Ni-rich Ni3Al (Ni77Al23) at temperatures ranging from 1300 to 1550 K and comprehensive analysis of the composition dependence of Ni and Al diffusion in γ′ Ni3Al of three compositions, 73, 75 and 77 at.% Ni, are presented. The interatomic forces are described by Finnis–Sinclair type N-body potentials. The simulations reveal that Ni diffusion is dominated by Ni vacancy mechanisms; Al diffusion is via both the intrasublattice and antistructure bridge (ASB) mechanism in Ni77Al23 at the temperatures investigated. The presence of an extra 2% of antisite defects enhances diffusion of both Ni and Al at off-stoichiometric Ni-enriched Ni3Al via the vacancy–antisite interaction. The single vacancy diffusivity of Ni and Al in Ni3Al of three compositions, 73, 75 and 77 at.% Ni, at the above temperatures are corrected with thermal equilibrium concentration of point defects. The corrected Ni and Al diffusion data are in good agreement with available experimental data. The Ni diffusivity decreases with the Ni concentration, while Al diffusivity has a minimum at the stoichiometric composition in the simulated temperature range. read less NOT USED (high confidence) M. Mendelev, S. Han, W. Son, G. Ackland, and D. Srolovitz, “Simulation of the interaction between Fe impurities and point defects in V,” Physical Review B. 2007. link Times cited: 56 Abstract: We report improved results of atomistic modeling of V-Fe all… read moreAbstract: We report improved results of atomistic modeling of V-Fe alloys. We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms those near the interstitial where the semicore levels are broadened but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics MD simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials. read less NOT USED (high confidence) W.-L. Zhou, W. Chen, and J. Yuan, “Evaluation of void nucleation, growth, and coalescence parameters for HCP-Zr at extreme strain rates,” AIP Advances. 2021. link Times cited: 3 Abstract: Void nucleation, growth, and coalescence at extreme strain r… read moreAbstract: Void nucleation, growth, and coalescence at extreme strain rates in ductile metals with weak mechanical anisotropies, e.g., copper, iron, and aluminum, have been extensively investigated. However, the atomic-scale fracture properties of strongly anisotropic metals, especially hexagonal close-packed (HCP) metals, at ultrahigh strain rates have rarely been studied. We have investigated the nucleation, growth, and coalescence of voids in HCP-Zr under isotropic-triaxial tension using molecular dynamics (MD) and void nucleation and growth (NAG) models. The effects of temperature were also examined by MD. The void evolution predicted by MD corresponded to that predicted by the NAG model and is divided into three stages, i.e., an initial nucleation stage, an exponential growth stage, and a linear stage. The nucleation threshold Pn0 is very sensitive to temperature, while the growth threshold Pg0 decreases slightly with increasing temperature. The initial NAG parameters were evaluated by an improved optimized genetic algorithm. In addition, we adjusted the NAG parameters until the history of the void volume fraction calculated by these parameters was exactly the same as that calculated by MD. This study predicts comprehensive NAG parameters for HCP-Zr under extreme conditions, providing a valuable reference for future studies of dynamic damage in HCP materials. read less |
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