MEAM Potential for the Fe-Ti-C system developed by Kim, Jung, Lee (2009) v002

Hyun-Kyu Kim; Woo-Sang Jung; Byeong-Joo Lee

doi:10.25950/deddb298

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MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002

Interatomic potential for Carbon (C), Iron (Fe), Titanium (Ti).
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Title A single sentence description.	MEAM Potential for the Fe-Ti-C system developed by Kim, Jung, Lee (2009) v002
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	Modified embedded-atom method (MEAM) interatomic potentials for the Fe–Ti–C ternary system has been developed based on the previously developed MEAM potentials for sub-unary and binary systems. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC is reasonable when compared with relevant first-principles calculations under the same condition.
Species The supported atomic species.	C, Fe, Ti
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	http://cmse.postech.ac.kr/home_2nnmeam
Content Other Locations	https://openkim.org/id/Sim_LAMMPS_MEAM_KimJungLee _2009_FeTiC__SM_531038274471_000 [openkim.org]

Contributor	Joonho Ji
Maintainer	Joonho Ji
Developer	Hyun-Kyu Kim Woo-Sang Jung Byeong-Joo Lee
Published on KIM	2023
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Kim H-K, Jung W-S, Lee B-J. Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems. Acta Materialia. 2009;57(11):3140–7. doi:10.1016/j.actamat.2009.03.019 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Kim H-K, Jung W-S, Lee B-J. MEAM Potential for the Fe-Ti-C system developed by Kim, Jung, Lee (2009) v002. OpenKIM; 2023. doi:10.25950/deddb298 [3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	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. 119 Citations (86 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . A. Al-Motasem, “Influence of Alloying Additives on The Adhesive Properties of Steels: Atomic Level Simulation,” JOURNAL OF ADVANCES IN PHYSICS. 2018. link Times cited: 0 Abstract: In the present work we report atomistic molecular dynamics s… read more Abstract: In the present work we report atomistic molecular dynamics simulation results on adhesion force between self-mated iron/iron, iron/vanadium, iron-cementite and iron/titanium surfaces has been determined and we found that iron/cementite surface exhibits lower adhesive force than that of iron/iron surface. The results showed that adhesion, quantified by the work of adhesion, decreased as the vanadium content increased and highest reduction was obtained for 10 at.% vanadium and 7.5 at.% for titanium. Furthermore, the variation of adhesion force with temperature was studied in the temperature range between 300-700 K and we found that the adhesive force generally is lowered at higher temperature. read less B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 H. Zhang, A. Pan, R. Hei, and P. Liu, “An atomistic simulation on the tensile and compressive deformation mechanisms of nano-polycrystalline Ti,” Applied Physics A. 2021. link Times cited: 3 E. Mahdavi, M. Haghighi‐Yazdi, M. M. Mashhadi, and R. Khaledialidusti, “Effects of interlayer density and surfactant on coupled thermal stress and moisture absorption in modified montmorillonite/polypropylene nanocomposite,” Journal of Applied Polymer Science. 2020. link Times cited: 0 I. Salehinia, S. Shao, J. Wang, and H. Zbib, “Interface structure and the inception of plasticity in Nb/NbC nanolayered composites,” Acta Materialia. 2015. link Times cited: 89 I. Salehinia, S. Shao, J. Wang, and H. Zbib, “Plastic Deformation of Metal/Ceramic Nanolayered Composites,” JOM. 2014. link Times cited: 60 J. Chun and B. Lee, “Atomistic calculations of mechanical properties of Ni-Ti-C metallic glass systems,” Journal of Mechanical Science and Technology. 2013. link Times cited: 3 A. Moradi, A. Heidari, K. Amini, F. Aghadavoudi, and R. Abedinzadeh, “Molecular modeling of Ti-6Al-4V alloy shot peening: the effects of diameter and velocity of shot particles and force field on mechanical properties and residual stress,” Modelling and Simulation in Materials Science and Engineering. 2021. link Times cited: 12 Abstract: Shot peening is a surface treatment process that is used for… read more Abstract: Shot peening is a surface treatment process that is used for the improvement of the mechanical properties of metallic alloys. The effects of sphere particle diameter and impact velocity on residual stress and mechanical properties of Ti-6Al-4V as titanium alloy are investigated in this study using molecular dynamics simulation. In this research, titanium atoms are simulated as a surface layer and the carbon steel atomic structure is modeled as the impacting particle in the shot peening process. Two types of molecular potential functions including embedded atom method (EAM) and Lennard-Jones (LJ) are used for molecular modeling of colliding atoms and the effect of these force fields on residual stress, hardness, surface roughness is investigated. Moreover, the effects of impacting particle velocity and diameter on these parameters are studied. The results show the amount of residual stress in the titanium surface layer increased by increasing the particle diameter and velocity of particles. The diameter and velocity of particles in the shot peening process has a significant effect on the mechanical behavior of the simulated titanium surface layer. The value of maximum compressive residual stress is −413 MPa which occurs in depth of 10 Å from the surface layer for 1 Å fs−1 velocity and 10 Å diameter of shot particle. Furthermore, the results show that the Vickers hardness of the titanium is increased by increasing the size and velocity of the carbon steel particle in both EAM and LJ potential functions. read less A. Goncharov, A. Yunda, I. Kolinko, G. Kornich, and D. Shyrokorad, “Modeling the Deposition of Thin Films of Transition Metal Nitrides,” Coatings. 2023. link Times cited: 0 Abstract: This paper presents an overview of studies dedicated to the … read more Abstract: This paper presents an overview of studies dedicated to the atomic-discrete modeling of the growth process of film coatings that comprise mononitrides of transition and post-transition metals. The main modeling approaches are the Monte Carlo and molecular dynamics methods as well as their combinations with analytical contributions. The molecular dynamics method is more accurate compared to the Monte Carlo method but has disadvantages related to the time scale. Given this, the adoption of accelerated molecular dynamics methods is viewed as a promising approach for directly simulating the specified processes. These methods can be implemented just after the relaxation of the collision stage in the area of the deposited particle between the deposition events to simulate the realistic density of the incident beam and accompanied long-term mass transfer processes. read less R. J. Slooter, M. H. F. Sluiter, W. G. T. Kranendonk, and C. Bos, “Atomistic simulation of carbide formation in ferrite,” Computational Materials Science. 2023. link Times cited: 0 X. Fan, S. Gao, J. Zhang, and K. Jiao, “Analysis of the structure and viscosity of iron melts containing titanium at various concentration,” Journal of Molecular Liquids. 2023. link Times cited: 1 J. Li, S. Yang, L. Dong, J. Zhang, Z. Zheng, and J. Liu, “Effect of crystal orientation on the nanoindentation deformation behavior of TiN coating based on molecular dynamics,” Surface and Coatings Technology. 2023. link Times cited: 0 C. Tsai, C.-H. Tung, C.-C. Chen, and S.-Y. Chang, “Chemical Complexity-Changed Deformation Behavior of NiTi-Based B2 Low- to High-Entropy Intermetallic Compounds: Atomistic Simulations,” Journal of Alloys and Compounds. 2023. link Times cited: 0 H. Peng et al., “New insights into the adsorption of Fe on Ti(CxN1−x) surface: First-principles study,” Materials Today Communications. 2023. link Times cited: 2 S. E. Restrepo and P. Andric, “ABC-FIRE: Accelerated Bias-Corrected Fast Inertial Relaxation Engine,” Computational Materials Science. 2023. link Times cited: 0 P. Olsson, P. Hiremath, and S. Melin, “Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion,” Computational Materials Science. 2023. link Times cited: 2 S. E. Restrepo, P. Andric, and A. Paxton, “Effect of crystal defects in iron on carbon diffusivity: Analytical model married to atomistics,” Physical Review Materials. 2022. link Times cited: 1 J.-Y. Tian, B.-jie Ding, C. Xie, M. Zhang, and J.-K. Du, “Interaction between Grain Dislocation and Symmetrical Tilt Grain Boundary in TiC Single Crystal,” 2022 16th Symposium on Piezoelectricity, Acoustic Waves, and Device Applications (SPAWDA). 2022. link Times cited: 0 Abstract: Dislocation movement is closely related to the plastic defor… read more Abstract: Dislocation movement is closely related to the plastic deformation behavior of crystals, and the reaction between lattice slip dislocations and grain boundaries plays an important role in the plastic deformation of polycrystalline materials. In this paper, starting from the microstructure, the slip motion of $1/2\left[ {\bar 110} \right]\left\{ {111} \right\}$ mixed dislocation in rock salt structure TiC single crystal was studied by molecular dynamics (MD) method, and the interaction between the mixed dislocation and the sub-grain boundary composed of edge dislocation array with slip system was simulated. The $1/2\left[ {\bar 101} \right]\left\{ {1\bar 11} \right\}$ results show that the mixed dislocation with slip system $1/2\left[ {\bar 110} \right]\left\{ {111} \right\}$ has a wide dislocation core structure. When a single slip mixed dislocation is merged into the inclined boundary array, there are steps and extended dislocation nodes on the steps. When the incident dislocation line intersects with the grain boundary plane, the intersection of the incident dislocation line and the grain boundary dislocation line hinders the dislocation movement. The step related to the node is in the {111} plane and it will dissociate into partial dislocations, resulting in a surface defect with a habitual plane of {111}. read less G. Xiang, X. Luo, T. Cao, A. Zhang, and H. Yu, “Atomic Diffusion and Crystal Structure Evolution at the Fe-Ti Interface: Molecular Dynamics Simulations,” Materials. 2022. link Times cited: 4 Abstract: The diffusion bonding method is one of the most essential ma… read more Abstract: The diffusion bonding method is one of the most essential manufacturing technologies for Ti-steel composite plates. In this paper, the atomic diffusion behavior at the Fe-Ti interface during the bonding process of Ti-steel composite plates is studied using classical diffusion theory and molecular dynamics (MD) simulation. Henceforth, the diffusion mechanism of Fe and Ti atoms at the bonding interface is obtained at the atomic scale. The results show that Fe and Ti atoms diffused deeply into each other during the diffusion process. This behavior consequently increased the thickness of the diffusion layer. Moreover, the diffusion quantity of Fe atoms to the Ti side was much greater than that of Ti atoms to the Fe side. Large plastic deformation and shear strain occurred at the diffusion interface during diffusion. The crystal structure of the diffusion zone was damaged and defects were generated, which was beneficial to the diffusion behavior of the interface atoms. As the diffusion time and temperature increased, the shear strain of the atoms at the interface also increased. Furthermore, there is a relationship between the mutual diffusion coefficient and the temperature. Subsequently, after the diffusion temperature was raised, the mutual diffusion coefficient and atomic disorder (Fe atom and Ti atom) increased accordingly. read less Y. Lei et al., “An Embedded-Atom Method Potential for studying the properties of Fe-Pb solid-liquid interface,” Journal of Nuclear Materials. 2022. link Times cited: 1 M. Wu et al., “Research on the Lattice Matching of Different Solute Atoms in BCC Fe: A Molecular Dynamics Simulation,” Crystal Research and Technology. 2022. link Times cited: 0 Abstract: In this article, molecular dynamics simulation is used to pr… read more Abstract: In this article, molecular dynamics simulation is used to primarily explore the lattice matching problem of solute atoms in different configurations after entering the Fe lattice at 0 K temperature. It reveals that by changing the initial configurations, metal solute atoms (Cr, Cu, Ti, Al) are more stable in the <110> configuration while C atom tends to stay in the octahedral gap of the BCC lattice. In addition, the matching mechanisms of different solute atoms in BCC Fe lattice in different configurations are elaborated in detail. The relaxation of metal solute atoms in different configurations eventually forms different stable structures while C atoms only exist in the nearest‐neighbor octahedral gap of the BCC Fe lattice in each configuration. read less S. Xu, W. Wu, J. Chang, S. Sha, and B. Wei, “Duplex Solidification Mechanisms of Glass Forming Zr55Cu30Al10Ni5 Alloy During Electromagnetic Levitation Processing,” Metallurgical and Materials Transactions A. 2022. link Times cited: 3 M. B. Nasiri and F. Iranshahi, “Comprehensive unified model and simulation approach for microstructure evolution,” ChemPhysMater. 2021. link Times cited: 2 P. Huo, Z. Zhao, W. Du, Z. Zhang, P. Bai, and D. Tie, “Deformation strengthening mechanism of in situ TiC/TC4 alloy nanocomposites produced by selective laser melting,” Composites Part B: Engineering. 2021. link Times cited: 26 S. Lv, J. Li, S. Li, N. Kang, and B. Chen, “Effects of heat treatment on interfacial characteristics and mechanical properties of titanium matrix composites reinforced with discontinuous carbon fibers,” Journal of Alloys and Compounds. 2021. link Times cited: 4 Z. Wu, R. Wang, L. Zhu, S. Pattamatta, and D. Srolov, “Revealing and Controlling the Core of Screw Dislocations in BCC Metals.” 2021. link Times cited: 0 Abstract: Body-centred-cubic (BCC) transition metals (TMs) tend to b… read more Abstract: Body-centred-cubic (BCC) transition metals (TMs) tend to be brittle at low temperatures, posing significant challenges in their processing and major concerns for damage tolerance in critical load-carrying applications. The brittleness is largely dictated by the screw dislocation core structure; the nature and control of which has remained a puzzle for nearly a century. Here, we introduce a universal model and a physics-based material index χ that guides the manipulation of dislocation core structure in all pure BCC metals and alloys. We show that the core structure, commonly classified as degenerate (D) or non-degenerate (ND), is governed by the energy difference between BCC and face-centred cubic (FCC) structures and χ robustly captures this key quantity. For BCC TMs alloys, the core structure transition from ND to D occurs when χ drops below a threshold, as seen in atomistic simulations based on nearly all extant interatomic potentials and density functional theory (DFT) calculations of W-Re/Ta alloys. In binary W-TMs alloys, DFT calculations show that χ is related to the valence electron concentration at low to moderate solute concentrations, and can be controlled via alloying. χ can be quantitatively and efficiently predicted via rapid, low-cost DFT calculations for any BCC metal alloys, providing a robust, easily applied tool for the design of ductile and tough BCC alloys. read less W. Choi et al., “Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2021. link Times cited: 12 A. Bhowmik, W. Zhai, W. Zhou, and S. Nai, “Characterization of carbide particle-reinforced 316L stainless steel fabricated by selective laser melting,” Materials Characterization. 2021. link Times cited: 11 D. Yang, Y. Sun, Z. Yang, X. Chen, and C. Wang, “Multiscale modeling of unidirectional composites with interfacial debonding using molecular dynamics and micromechanics,” Composites Part B-engineering. 2021. link Times cited: 7 H. Amini, P. Gholizadeh, E. Poursaeidi, and J. Davoodi, “A molecular dynamics simulation of Ti–TiN multilayer deposition on FeCrNi(001) alloy substrate,” Vacuum. 2021. link Times cited: 4 Y. Yang, M. Liu, S. Zhou, W. Ren, Q. Zhou, and S. Lan, “Breaking through the strength-ductility trade-off in graphene reinforced Ti6Al4V composites,” Journal of Alloys and Compounds. 2021. link Times cited: 22 A. Agrawal and R. Mirzaeifar, “Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties,” Computational Materials Science. 2021. link Times cited: 9 C. Han et al., “Microstructure and mechanical properties of (TiB+TiC)/Ti composites fabricated in situ via selective laser melting of Ti and B4C powders,” Additive manufacturing. 2020. link Times cited: 98 A. S. M. Miraz, N. Dhariwal, W. Meng, B. Ramachandran, and C. Wick, “Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces,” Materials & Design. 2020. link Times cited: 15 L. E. Atouani, K. Sbiaai, and A. Hasnaoui, “Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations,” Surface Science. 2020. link Times cited: 2 H.-S. Jang, D. Seol, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems,” Journal of Magnesium and Alloys. 2020. link Times cited: 28 P. Liu, J. Xie, A. Wang, M. Douqin, and Z. Mao, “Molecular dynamics simulation on the deformation mechanism of monocrystalline and nano-twinned TiN under nanoindentation,” Materials Chemistry and Physics. 2020. link Times cited: 14 N. Yang, W. Huang, and D. Lei, “Control of nanoscale material removal in diamond polishing by using iron at low temperature,” Journal of Materials Processing Technology. 2020. link Times cited: 14 S. Ding and X.-qiang Wang, “Strain rate and temperature effects on the mechanical properties of TiN/VN composite: Molecular dynamics study,” Journal of Alloys and Compounds. 2020. link Times cited: 7 H.-S. Jang, D. Seol, and B.-J. Lee, “Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2019. link Times cited: 6 I. Aslam et al., “Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential,” Materialia. 2019. link Times cited: 12 S. Ding and X.-qiang Wang, “A systematic study on the MEAM interatomic potentials of the transition metal nitrides TMNs (TM=Ti, V, Cr, Fe) binary systems,” Journal of Alloys and Compounds. 2019. link Times cited: 10 N. Mediukh, V. Ivashchenko, P. Turchi, V. Shevchenko, J. Leszczynski, and L. Gorb, “Phase diagrams and mechanical properties of TiC-SiC solid solutions from first-principles,” Calphad. 2019. link Times cited: 3 S. M. Zamzamian, S. Feghhi, M. Samadfam, and M. Darvishzadeh, “Atomistic investigation of the effects of symmetric tilt grain boundary structures on irradiation response of the α-Fe containing carbon in solution,” Computational Materials Science. 2019. link Times cited: 4 L. Zhang, Y. Wu, W. Yu, and S. Shen, “Response of <110> symmetric tilt grain boundary in titanium nitride under shear,” Engineering Analysis with Boundary Elements. 2019. link Times cited: 9 L. E. Atouani, E. E. koraychy, K. Sbiaai, M. Mazroui, and A. Hasnaoui, “Cluster adsorption and migration energetics on hcp Ti (0001) surfaces via atomistic simulations,” Thin Solid Films. 2019. link Times cited: 8 S. Rogachev, “Applicability of molecular dynamics method to the prediction of the melting point of refractory metals and compounds,” IOP Conference Series: Materials Science and Engineering. 2019. link Times cited: 3 Abstract: Various methods for measuring the melting point using embedd… read more Abstract: Various methods for measuring the melting point using embedded atom model (EAM) and from first principles modeling are considered. The features of each of them are shown. The results of the work of these methods are compared with the experimental values on the example of systems consisting of pure metals such as Fe, Pd, Ti, Pt Zr, Mo, Ta, W. Good agreement of the estimated melting points with experimental values is shown. read less Y. Pachaury and Y. Shin, “Assessment of sub-surface damage during machining of additively manufactured Fe-TiC metal matrix composites,” Journal of Materials Processing Technology. 2019. link Times cited: 21 L. Zhang, L. Wang, W. Yu, S. Shen, and T. Fu, “Structure and shear response of <001> tilt grain boundary in titanium nitride,” Ceramics International. 2019. link Times cited: 9 H. Wang, J. Zhao, W. Liu, and B. Wei, “An anomalous thermal expansion phenomenon induced by phase transition of Fe-Co-Ni alloys,” Journal of Applied Physics. 2018. link Times cited: 5 Abstract: The thermal expansion and the phase transition of Fe-15.6 wt… read more Abstract: The thermal expansion and the phase transition of Fe-15.6 wt. %Co-12 wt. %Ni single-phase solid solution alloy were systematically investigated by thermal analysis experiments and molecular dynamics simulations. The coefficient of thermal expansion (CTE) was accurately measured in the temperature range of 300-1580 K. The eccentric changes of thermal expansion ranging from 900 to 1150 K were verified from the incomplete transformation of α-Fe phase to γ-Fe phase by differential scanning calorimetry (DSC) and in situ X-ray diffraction experiments. The CTE of α-Fe phase increases nonlinearly from 9.29 × 10−6 to 1.278 × 10−5 K−1 in the range of 300-900 K, which is in good agreement with the results obtained by molecular dynamics simulation, whereas the CTE of γ-Fe phase increases linearly from 2.024 × 10−5 to 2.398 × 10−5 K−1 in the range of 1150-1580 K. Meanwhile, the visual atomic positions at different temperatures indicate that thermal expansion is attributed to the anharmonic vibration and short-range diffusion of atoms when the temperature exceeds a certain value. Furthermore, the Curie temperature is determined as 725 K by the thermal expansion and DSC experiments. Additionally, the isothermal sections of the Fe-rich corner [Fe-5x wt. %Co-5y wt. %Ni(2 ≤ x + y ≤ 8)] in Fe-Co-Ni non-equilibrium ternary phase diagram at 300 K are derived by X-ray diffraction. Moreover, the CTE ranging from 300 to 1700 K of the Fe-rich corner in Fe-Co-Ni ternary phase diagram was predicted theoretically on the basis of the molecular dynamics method.The thermal expansion and the phase transition of Fe-15.6 wt. %Co-12 wt. %Ni single-phase solid solution alloy were systematically investigated by thermal analysis experiments and molecular dynamics simulations. The coefficient of thermal expansion (CTE) was accurately measured in the temperature range of 300-1580 K. The eccentric changes of thermal expansion ranging from 900 to 1150 K were verified from the incomplete transformation of α-Fe phase to γ-Fe phase by differential scanning calorimetry (DSC) and in situ X-ray diffraction experiments. The CTE of α-Fe phase increases nonlinearly from 9.29 × 10−6 to 1.278 × 10−5 K−1 in the range of 300-900 K, which is in good agreement with the results obtained by molecular dynamics simulation, whereas the CTE of γ-Fe phase increases linearly from 2.024 × 10−5 to 2.398 × 10−5 K−1 in the range of 1150-1580 K. Meanwhile, the visual atomic positions at different temperatures indicate that thermal expansion is attributed to the anharmonic vibration and short-range di... read less L. Du, L. Wang, W. Zhai, L. Hu, J. Liu, and B. Wei, “Liquid state property, structural evolution and mechanical behavior of Ti Fe alloy solidified under electrostatic levitation condition,” Materials & Design. 2018. link Times cited: 7 W. Yang, G. Ayoub, I. Salehinia, B. Mansoor, and H. Zbib, “The effect of layer thickness ratio on the plastic deformation mechanisms of nanoindented Ti/TiN nanolayered composite,” Computational Materials Science. 2018. link Times cited: 18 M. Elkhateeb and Y. Shin, “Molecular dynamics-based cohesive zone representation of Ti6Al4V/TiC composite interface,” Materials & Design. 2018. link Times cited: 43 X. Fan, S. Wang, X. Yang, G. Ni, J. Zhang, and D. Li, “Bonding characteristic and electronic property of TiC_xN_1−x(001)/TiC(001) interface: A first-principles study,” Journal of Materials Research. 2018. link Times cited: 4 Abstract: The TiC_ x N_1− x (001)/TiC(001) interface was studied by th… read more Abstract: The TiC_ x N_1− x (001)/TiC(001) interface was studied by the first-principles method to provide the theoretical basis for developing TiC_ x N_1− x /TiC coatings. The partial density of state (PDOS), charge density, charge density difference, and Mulliken population analysis were utilized to investigate the bonding nature and the electronic characteristic of the TiC_0.25N_0.75/TiC interface. The corresponding results indicate that the bonding nature at the interface is ionic and covalent characteristics, which also exist in bulk materials. The extreme similarity of PDOS among interfacial C, N, and Ti atoms and their bulk counterparts reveals that the electronic structure transition at the interface is smooth. The results of Mulliken population analysis and plots of charge density and charge density difference demonstrate that the charge increased for C in the TiC side is less than that for N in the TiC_0.25N_0.75 side, which reveals that the ionic bond in TiC_0.25N_0.75 is stronger than that in TiC. Therefore, TiC_0.25N_0.75 coating can be an alternative choice to combine with TiC coating in the actual production process of multilayer coatings. read less F. Zhang, M. Yan, F. Yin, Y. Wang, Y. Zhang, and J. He, “Influence of plasma nitriding temperature on microstructures and mechanical properties of Ti-N/Ti-Al multilayer coatings on the surface of 5083 Al alloys,” Surface & Coatings Technology. 2018. link Times cited: 11 P. Ghosh, K. Ali, A. Vineet, A. Voleti, and A. Arya, “Study of structural, mechanical and thermal properties of θ-Fe3C, o-Fe7C3 and h-Fe7C3 phases using molecular dynamics simulations,” Journal of Alloys and Compounds. 2017. link Times cited: 12 Y.-K. Kim, H. Kim, W. Jung, and B.-J. Lee, “Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys,” Computational Materials Science. 2017. link Times cited: 24 X. Zhang et al., “Mechanical failure of metal/ceramic interfacial regions under shear loading,” Acta Materialia. 2017. link Times cited: 53 C.-jun Wu, B.-J. Lee, and X. Su, “Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 60 C. Feng, X. Peng, T. Fu, Y. Zhao, C. Huang, and Z. Wang, “Molecular dynamics simulation of nano-indentation on Ti-V multilayered thin films,” Physica E-low-dimensional Systems & Nanostructures. 2017. link Times cited: 16 G. B. Souza, S. H. Gonsalves, K. Ribeiro, D. G. Ditzel, M. Ueda, and W. Schreiner, “Physical and chemical effects of the hydrogen irradiation on nitrided titanium surfaces,” Surface & Coatings Technology. 2017. link Times cited: 5 F. Xingwen, C. Bing, Z. Minmin, L. Da, L. Zan, and X. Changyuan, “First-principles calculations on bonding characteristic and electronic property of TiC (111)/TiN (111) interface,” Materials & Design. 2016. link Times cited: 52 M. Trybula, “Structure and transport properties of the liquid Al80Cu20 alloy – A molecular dynamics study,” Computational Materials Science. 2016. link Times cited: 22 Y. Chen, H. Du, M. Chen, J. Yang, J. Xiong, and H. Zhao, “Structure and wear behavior of AlCrSiN-based coatings,” Applied Surface Science. 2016. link Times cited: 28 W. Dong, “Atomistic Calculations of Interface Properties for Co-Al-W Alloys.” 2016. link Times cited: 1 V. Mishra and S. Chaturvedi, “First-principles study of high temperature and high-pressure behavior of carbides and nitrides of group IVB elements,” Phase Transitions. 2016. link Times cited: 3 Abstract: Full potential linearized augmented plane wave method combin… read more Abstract: Full potential linearized augmented plane wave method combined with quasi-harmonic approximation, has been used to perform the calculations of thermophysical properties of carbides and nitrides of the group IVB elements at high temperature and pressure. Relative accuracy of linear density approximation (LDA) and generalized gradient approximation (GGA) exchange correlation potentials have been tested. Specific heat () obtained through LDA and GGA agrees with experimental data up to 1500 K. Above 1500 K, GGA gives better agreement whereas LDA under-estimates the specific heat. LDA overestimates the bulk modulus, GGA gives better agreement with the experimental data. High-temperature bulk modulus follows the Wachtman formula. Calculated isotherms agree with published experimental results. The transformation pressures () from NaCl-type structure (B phase) to CsCl-type structure (B phase), and collapsed volumes () at () have been predicted. The stability and hardness of these compounds are related with the calculated density of states. read less T. Fu et al., “Molecular dynamics simulation of TiN (001) thin films under indentation,” Ceramics International. 2015. link Times cited: 48 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 T. Fu, X. Peng, C. Feng, Y. Zhao, and Z. Wang, “MD simulation of growth of Pd on Cu (1 1 1) and Cu on Pd (1 1 1) substrates,” Applied Surface Science. 2015. link Times cited: 19 D. Edström, D. Sangiovanni, L. Hultman, I. Petrov, J. Greene, and V. Chirita, “The dynamics of TiNx (x = 1–3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands,” Thin Solid Films. 2015. link Times cited: 12 W. Dong, Z. Chen, and B.-J. Lee, “Modified embedded-atom interatomic potential for Co–W and Al–W systems,” Transactions of Nonferrous Metals Society of China. 2015. link Times cited: 9 Y.-xia Liu, H. Wang, H. Wu, D. Xu, and R. Yang, “A mean-field interatomic potential for a multi-component β-type titanium alloy,” Computational Materials Science. 2014. link Times cited: 2 T. A. Timmerscheidt, J. Appen, and R. Dronskowski, “A molecular-dynamics study on carbon diffusion in face-centered cubic iron,” Computational Materials Science. 2014. link Times cited: 14 J. Shim et al., “Prediction of hydrogen permeability in V–Al and V–Ni alloys,” Journal of Membrane Science. 2013. link Times cited: 21 W. Dong, Z. Jing, and Z. Chen, “Atomic Interchange Potentials Calculation of Ni-Al-Cr Alloy Based on Microscopic Phase Field Method,” Materials Science Forum. 2013. link Times cited: 0 Abstract: The effects of increasing atomic interchange potentials to t… read more Abstract: The effects of increasing atomic interchange potentials to the precipitation process and microstructure of Ni-Al-Cr alloy have been simulated based on the microscopic phase field theory. The first nearest neighbour atomic interchange potentials of Ni-Al-Cr alloys for L12 and D022 phase was calculated out according to the formula which were referenced on the relation equation between atomic interchange potentials and long range order parameters by Khachaturyan. The results indicated that Ni-Al (WNi-Al) and Ni-Cr (WNi-Cr) s first nearest neighbor atomic interaction potentials will increase linearly while the temperatures rose. Moreover WNi-Al increased but WNi-Cr decreased roughly linearly if Al atoms concentration rose, and conversely inversed. In addition, these atomic interchange potentials changing with temperature and concentration were in good agreement with earlier study. read less W. Dong, H.-K. Kim, W. Ko, B.-M. Lee, and B.-J. Lee, “Atomistic modeling of pure Co and Co–Al system,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2012. link Times cited: 42 W. Qin, N. Kumar, J. Szpunar, and J. Kozinski, “Intergranular δ-hydride nucleation and orientation in zirconium alloys,” Acta Materialia. 2011. link Times cited: 76 B. Jelinek et al., “Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys,” Physical Review B. 2011. link Times cited: 218 Abstract: A set of modified embedded-atom method (MEAM) potentials for… read more Abstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results. read less B.-J. Lee, W. Ko, H.-K. Kim, and E.-H. Kim, “The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2010. link Times cited: 137 Y.-M. Kim, N. Kim, and B.-J. Lee, “Atomistic Modeling of pure Mg and Mg―Al systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2009. link Times cited: 119 K. Kang, I. Sa, J.-C. Lee, E. Fleury, and B.-J. Lee, “Atomistic modeling of the Cu-Zr-Ag bulk metallic glass system,” Scripta Materialia. 2009. link Times cited: 26 I. Shabalin, “Ultra-High Temperature Materials III: Refractory Carbides II (Ti and V Carbides),” Ultra-High Temperature Materials III. 2020. link Times cited: 3 I. Shabalin, “Titanium Monocarbide,” Ultra-High Temperature Materials III. 2020. link Times cited: 5 W. Meng and S. Shao, “Experimentation and Modeling of Mechanical Integrity and Instability at Metal/Ceramic Interfaces.” 2018. link Times cited: 1 T. Prasanthi, C. Sudha, S. Saroja, and M. Vijayalakshmi, “Simulation of nitrogen diffusion in Ni vis-à-vis Fe – Identification of better structural material for neutron detectors,” Results in physics. 2014. link Times cited: 3 Y. Lv, P. Hodgson, L. Kong, and W. Gao, “Molecular dynamics modelling of diffusional formation of titanium carbide clusters in iron matrix.” 2014. link Times cited: 0 H. Xiang and W. Guo, “A newly developed interatomic potential of Nb−Al−Ti ternary systems for high-temperature applications,” Acta Mechanica Sinica. 2022. link Times cited: 5 H. Xiang and W. Guo, “A newly developed interatomic potential of Nb−Al−Ti ternary systems for high-temperature applications,” Acta Mechanica Sinica. 2022. link Times cited: 0 P. Liu, J. Xie, A. Wang, D. Ma, and Z. Mao, “An interatomic potential for accurately describing the atomic-scale deformation behaviors of Ti2AlC crystal,” Computational Materials Science. 2020. link Times cited: 10 S. Ding, Y. Li, Y. Luo, Z. Wu, and X. Wang, “Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems,” Frontiers in Chemistry. 2021. link Times cited: 1 Abstract: The second nearest-neighbor modified embedded-atom method (2… read more Abstract: The second nearest-neighbor modified embedded-atom method (2NN MEAM) potential parameters of the Ti–Cr binary and Ti–Cr–N ternary systems are optimized in accordance with the 2NN MEAM method. The novel constructed potential parameters can well reproduce the multiple fundamental physical characteristics of binary and ternary systems and reasonably agree with the first-principles calculation or experimental data. Thus, the newly constructed 2NN MEAM potential parameters can be used for atomic simulations to determine the underlying principle of the hardness enhancement of TiN/CrN multilayered coatings. read less D. Lubyanoi, A. Markidonov, E. Pudov, V. Shakhmanov, E. Kuzin, and O. S. Semenova, “Efficient Technologies for Producing Cast Iron Billets and Products with Specified Properties and Microstructure,” IOP Conference Series: Materials Science and Engineering. 2021. link Times cited: 1 Abstract: The article discusses the use of resonant-pulsating refining… read more Abstract: The article discusses the use of resonant-pulsating refining technology in order to improve the quality of cast iron products. This technology is used in the cast iron production and cast iron mold induction. It is relatively simple and easily fits into existing production. The effectiveness of this technology is at the world’s best indicator level. The chemical composition and smelting modes of cast iron influences significantly on the microstructure of gray cast iron. The determining factors are the content of silicon in cast iron, carbon, manganese, titanium and vanadium. The carbon content affects significantly taking into account its content above 3.8%, since this content increases the content of large, ripe forms of graphite in cast iron. Titanium and vanadium also influence significantly on the microstructure of cast iron. These two elements, even in small amounts, affect the size and shape of graphite greatly. It also affects the amount of ferrite, perlite and cementite in the structure of cast iron. Vanadium also affects greatly the service life of cast iron products. read less X. W. Zhou, M. E. Foster, J. Ronevich, and C. S. Marchi, “Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels,” Journal of Computational Chemistry. 2020. link Times cited: 7 Abstract: Reducing hydrogen embrittlement in the low‐cost Fe─C based s… read more Abstract: Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe3C cementite compound. read less X. Yang, J.-hua Hu, and W. Jiang, “Stability and interatomic potentials for M-doped TiV alloys (M=H, He, C, O) by first-principles simulations,” The European Physical Journal D. 2019. link Times cited: 4 Y. Zhang et al., “Molecular‐Scale Modeling and Multiscale Experiments on the Elastic Properties of HR‐2 Steel Affected by Hydrogen,” steel research international. 2019. link Times cited: 0 Abstract: Austenitic stainless steel is used in hydrogen containers. T… read more Abstract: Austenitic stainless steel is used in hydrogen containers. The hydrogen embrittlement has drawn much attention. In this paper, in situ measurement by neutron stress spectrometer and neutron scattering is carried out during quasi‐static tensile tests. Based on the information at the micro‐ and macro‐scale obtained through these measurements, a molecular‐scale simulation system with different numbers of grain boundaries is established. With the Tersoff potential parameters fitted by Kuopanportti, the change rates of the elastic modulus and yield limit of the steel with different concentrations of hydrogen can be calculated. read less G. Almyras, D. Sangiovanni, and K. Sarakinos, “Semi-Empirical Force-Field Model for the Ti1−xAlxN (0 ≤ x ≤ 1) System,” Materials. 2019. link Times cited: 21 Abstract: We present a modified embedded atom method (MEAM) semi-empir… read more Abstract: We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1−xAlxN (0 ≤ x ≤ 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model’s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ≈40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1−xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures. read less D. Dickel, C. Barrett, R. Cariño, M. Baskes, and M. Horstemeyer, “Mechanical instabilities in the modeling of phase transitions of titanium,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 16 Abstract: In this paper, we demonstrate that previously observed β to … read more Abstract: In this paper, we demonstrate that previously observed β to α transitions for titanium interatomic potentials available in the literature arose from a mechanical instability and thus the potentials underestimated the correct thermodynamic phase transition temperature by hundreds of degrees. Using a relative free energy method for the two phases to calculate the true transition temperature, we present a new modified embedded atom method potential for titanium that shows a transition temperature of 1155 ± 2 K in excellent agreement with the experimentally observed transition. This free energy approach avoids the problems of irreversibility which occur when one relies on direct observation of the phase transition in molecular dynamics simulation. Other transformation mechanisms in addition to the mechanical instability are also considered. Finally, the new potential predicts the proper c-axis plastic twinning for titanium under compression making it the only potential that correctly predicts the phase transition temperature and the plastic behavior of α Ti. read less T. Prasanthi, C. Sudha, and S. Saroja, “Molecular Dynamics Simulation of Diffusion of Fe in HCP Ti Lattice,” Transactions of the Indian Institute of Metals. 2018. link Times cited: 2 W. Choi, Y. Jo, S. Sohn, S. Lee, and B.-J. Lee, “Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study,” npj Computational Materials. 2018. link Times cited: 436 F. Montero-Chacón et al., “Multiscale thermo-mechanical analysis of multi-layered coatings in solar thermal applications,” Finite Elements in Analysis and Design. 2017. link Times cited: 16 N. Chistyakova and T. M. Tran, “A study of the applicability of different types of interatomic potentials to compute elastic properties of metals with molecular dynamics methods.” 2016. link Times cited: 6 Abstract: The paper describes three common types of interatomic intera… read more Abstract: The paper describes three common types of interatomic interaction potentials used for constructing theoretical models of the matter. The pair potentials are the Morse potential and the multiparticle potentials are the embedded atom method (EAM), the modified embedded atom method (MEAM). The rules of potential constructing and the fields of their application have been considered. Three types of potentials was used for calculation the elastic properties of palladium. The aim of the work is to determine which of the potentials – Morse potential, EAM or MEAM are better suited for calculating properties of palladium. It was found that all three potential approximately equally determine the properties of palladium. However, the Morse potential has the advantage because its structure is much simpler. read less K. Tong, F. Ye, M. Gao, M. Lei, and C. Zhang, “Interatomic potential for Fe–Cr–Ni–N system based on the second nearest-neighbor modified embedded-atom method,” Molecular Simulation. 2016. link Times cited: 7 Abstract: The interatomic potential for Fe–Cr–Ni–N system based on the… read more Abstract: The interatomic potential for Fe–Cr–Ni–N system based on the second nearest-neighbour modified embedded-atom method has been developed in this work. The potential is based on those for the corresponding lower order systems. The potential parameters for the binary systems, Cr–N, Ni–N, Ni–Fe and Ni–Cr, were determined by fitting the lattice constants, elastic properties, heat of solution and defect binding energies. The potential parameters for the ternary systems were calculated based on the corresponding binary systems. Then, all of them were applied to the quaternary system Fe–Cr–Ni–N to confirm their validity by a simulation of the lattice constants of AISI 316 austenitic stainless steel with a range of nitrogen content. The results were in good agreement with the previous observations and calculations. read less T. Liang et al., “Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations,” Journal of Physical Chemistry C. 2016. link Times cited: 25 Abstract: Titanium carbide is used as a primary component in coating m… read more Abstract: Titanium carbide is used as a primary component in coating materials, thin films for electronic devices, and composites. Here, the structure of coherent and semicoherent interfaces formed between close-packed TiC (111) and Ti (0001) is investigated in classical molecular dynamics simulations. The forces on the atoms in the simulations are determined using a newly developed TiC potential under the framework of the third-generation charge optimized many-body (COMB3) suite of potentials. The work of adhesion energies for the coherent interfaces is calculated and compared with the predictions of density functional theory calculations. In the case of relaxed semicoherent interfaces, a two-dimensional (2D) misfit dislocation network is predicted to form that separates the interface into different regions in which the positions of the atoms are similar to the positions at the corresponding coherent interfaces. After the interface is annealed at an elevated temperature, the climb of edge dislocations is activated... read less V. Borysiuk, V. Mochalin, and Y. Gogotsi, “Molecular dynamic study of the mechanical properties of two-dimensional titanium carbides Tin+1Cn (MXenes),” Nanotechnology. 2015. link Times cited: 190 Abstract: Two-dimensional materials beyond graphene are attracting muc… read more Abstract: Two-dimensional materials beyond graphene are attracting much attention. Recently discovered 2D carbides and nitrides (MXenes) have shown very attractive electrical and electrochemical properties, but their mechanical properties have not been characterized yet. There are neither experimental measurements reported in the literature nor predictions of strength or fracture modes for single-layer MXenes. The mechanical properties of two-dimensional titanium carbides were investigated in this study using classical molecular dynamics. Young’s modulus was calculated from the linear part of strain–stress curves obtained under tensile deformation of the samples. Strain-rate effects were observed for all Tin+1Cn samples. From the radial distribution function, it is found that the structure of the simulated samples is preserved during the deformation process. Calculated values of the elastic constants are in good agreement with published DFT data. read less Y.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Ni–Co binary and the Ni–Al–Co ternary systems,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 32 Abstract: Interatomic potentials for the Ni–Co binary and Ni–Al–Co ter… read more Abstract: Interatomic potentials for the Ni–Co binary and Ni–Al–Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. The results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale. read less M. Trybula, N. Jakse, W. Gasior, and A. Pasturel, “Structural and physicochemical properties of liquid Al-Zn alloys: a combined study based on molecular dynamics simulations and the quasi-lattice theory.,” The Journal of chemical physics. 2014. link Times cited: 15 Abstract: Ordering phenomena have been investigated in liquid Al-Zn al… read more Abstract: Ordering phenomena have been investigated in liquid Al-Zn alloys performing molecular dynamics (MD) simulations using "empirical oscillating pair potentials." The local structural order is studied by computing two microscopic functions, namely, the concentration fluctuation function and the Warren-Cowley short-range order parameter. We also study the influence of ordering phenomena on transport properties like diffusivity and viscosity. The MD results are confronted to those determined from measurements and in the framework of the quasi-lattice theory. read less W. Dong, B.-J. Lee, and Z. Chen, “Atomistic modeling for interfacial properties of Ni-Al-V ternary system,” Metals and Materials International. 2014. link Times cited: 6 B.-M. Lee and B.-J. Lee, “A Comparative Study on Hydrogen Diffusion in Amorphous and Crystalline Metals Using a Molecular Dynamics Simulation,” Metallurgical and Materials Transactions A. 2014. link Times cited: 35 W. Ko and B.-J. Lee, “Modified embedded-atom method interatomic potentials for pure Y and the V–Pd–Y ternary system,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 20 Abstract: Interatomic potentials for pure Y and the V–Pd–Y ternary sys… read more Abstract: Interatomic potentials for pure Y and the V–Pd–Y ternary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism, with a purpose of investigating the interdiffusion mechanism and the role of yttrium in the palladium-coated vanadium-based hydrogen separation membranes. The potentials can describe various fundamental physical properties of pure Y (the bulk, defect and thermal properties) and the alloy behaviors (structural, thermodynamic and defect properties of solid solutions and compounds) of constituent systems in reasonable agreement with experimental data or first-principles calculations. read less H. Gao, A. Otero-de-la-Roza, S. Aouadi, E. Johnson, and A. Martini, “An empirical model for silver tantalate,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 13 Abstract: A set of parameters for the modified embedded atom method (M… read more Abstract: A set of parameters for the modified embedded atom method (MEAM) potential was developed to describe the perovskite silver tantalate (AgTaO3). First, MEAM parameters for AgO and TaO were determined based on the structural and elastic properties of the materials in a B1 reference structure predicted by density-functional theory (DFT). Then, using the fitted binary parameters, additional potential parameters were adjusted to enable the empirical potential to reproduce DFT-predicted lattice structure, elastic constants, cohesive energy and equation of state for the ternary AgTaO3. Finally, thermal expansion was predicted by a molecular dynamics (MD) simulation using the newly developed potential and compared directly to experimental values. The agreement with known experimental data for AgTaO3 is satisfactory, and confirms that the new empirical model is a good starting point for further MD studies. read less S. Nouranian, M. Tschopp, M. Tschopp, S. Gwaltney, M. Baskes, and M. Horstemeyer, “An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method.,” Physical chemistry chemical physics : PCCP. 2013. link Times cited: 39 Abstract: In this work, we developed an interatomic potential for satu… read more Abstract: In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of (1) bond distances, bond angles, and atomization energies at 0 K of a homologous series of alkanes and their select isomers from methane to n-octane, (2) the potential energy curves of H2, CH, and C2 diatomics, (3) the potential energy curves of hydrogen, methane, ethane, and propane dimers, i.e., (H2)2, (CH4)2, (C2H6)2, and (C3H8)2, respectively, and (4) pressure-volume-temperature (PVT) data of a dense high-pressure methane system with the density of 0.5534 g cc(-1). We compared the atomization energies and geometries of a range of linear alkanes, cycloalkanes, and free radicals calculated from the MEAM potential to those calculated by other commonly used reactive potentials for hydrocarbons, i.e., second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproduced the experimental and/or FP data with accuracy comparable to or better than REBO or ReaxFF. The experimental PVT data for a relatively large series of methane, ethane, propane, and butane systems with different densities were predicted reasonably well by the MEAM potential. Although the MEAM formalism has been applied to atomic systems with predominantly metallic bonding in the past, the current work demonstrates the promising extension of the MEAM potential to covalently bonded molecular systems, specifically saturated hydrocarbons and saturated hydrocarbon-based polymers. The MEAM potential has already been parameterized for a large number of metallic unary, binary, ternary, carbide, nitride, and hydride systems, and extending it to saturated hydrocarbons provides a reliable and transferable potential for atomistic/molecular studies of complex material phenomena involving hydrocarbon-metal or polymer-metal interfaces, polymer-metal nanocomposites, fracture and failure in hydrocarbon-based polymers, etc. The latter is especially true since MEAM is a reactive potential that allows for dynamic bond formation and bond breaking during simulation. Our results show that MEAM predicts the energetics of two major chemical reactions for saturated hydrocarbons, i.e., breaking a C-C and a C-H bond, reasonably well. However, the current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems. read less C. Henager, F. Gao, S. Hu, G. Lin, E. Bylaska, and N. Zabaras, “Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps.” 2012. link Times cited: 1 Abstract: This one-year, study topic project will survey and investiga… read more Abstract: This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas. read less Y. Li et al., “Elastic and thermodynamic properties of TiC from first-principles calculations,” Science China Physics, Mechanics and Astronomy. 2011. link Times cited: 31 W. Dong, Y. Wang, K. Yang, Z. Chen, and Y. Lu, “Phase field simulation of interatomic potentials for double phase competition during early stage precipitation,” Chinese Science Bulletin. 2011. link Times cited: 5 K. Kádas, O. Eriksson, and N. Skorodumova, “Highly anisotropic sliding at TiN/Fe interfaces: A first principles study,” Journal of Applied Physics. 2010. link Times cited: 10 Abstract: By means of first principles density functional theory, we i… read more Abstract: By means of first principles density functional theory, we investigate the properties of the TiN(001)/fcc Fe(111) and TiN(001)/bcc Fe(110) interfaces. We demonstrate that along certain directions Fe slides with negligible energy barriers against TiN at both interfaces, whereas sliding along other directions is involved with significant energy barriers. The interface between bcc Fe and TiN has a low energy barrier for sliding along the [110] direction of the TiN lattice, as does sliding along the [010] direction at TiN(001)/fcc Fe(111). For fcc Fe on TiN, a large energy barrier is found for sliding along the [100] direction of the TiN lattice. We show that this phenomenon and the stability of these interfaces are determined by the interplay between N–Fe bonding and Ti–Fe antibonding interactions. read less H.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems,” Journal of Materials Research. 2010. link Times cited: 21 Abstract: Modified embedded-atom method (MEAM) interatomic potentials … read more Abstract: Modified embedded-atom method (MEAM) interatomic potentials for Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems have been developed based on the previously developed MEAM potentials for lower order systems. The potentials reproduce various fundamental physical properties (structural properties, elastic properties, thermal properties, and surface properties) of NbC and NbN, and interfacial energy between bcc Fe and NbC or NbN, in generally good agreement with higher-level calculations or experimental information. The applicability of the present potentials to atomic-level investigations to the precipitation behavior of complex-carbonitrides (Nb,Ti)(C,N) as well as NbC and NbN, and their effects on the mechanical properties of steels are also discussed. read less E. C. Do, Y.-H. Shin, and B.-J. Lee, “Atomistic modeling of III–V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1−xInxN,” Journal of Physics: Condensed Matter. 2009. link Times cited: 26 Abstract: Modified embedded-atom method (MEAM) interatomic potentials … read more Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga–N and In–N binary and Ga–In–N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1−xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1−xInxN multi-component nitrides during the deposition of constituent element atoms is discussed. read less N. Razmara and R. Mohammadzadeh, “Molecular dynamics study of nitrogen diffusion in nanocrystalline iron,” Journal of Molecular Modeling. 2016. link Times cited: 6 W. Joost, S. Ankem, and M. Kuklja, “A modified embedded atom method potential for the titanium–oxygen system,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 16 Abstract: Small concentrations of impurity atoms can affect the behavi… read more Abstract: Small concentrations of impurity atoms can affect the behavior of metal alloys in many ways of interest to the science and engineering community. In some cases, such as for oxygen (O) interstitials and twins or dislocations in titanium (Ti) alloys, these interactions can be difficult to study experimentally due to the small time and length scales of the governing mechanisms. Theory and atomic-scale modeling offers a path toward understanding materials at very high resolution using a variety of techniques ranging from ab initio methods such as density functional theory (DFT) to empirical potential methods such as the Modified Embedded Atom Method (MEAM). In this study we present the first published MEAM potential for the Ti–O system; the potential is fit to experimental measurements and DFT calculations for the lattice constants, elastic constants and thermodynamic characteristics of several Ti–O structures with O concentration between 0 and 50 at%. We validate the effectiveness of the new potential by successfully reproducing properties such as lattice constants, elastic constants and diffusion energy barriers for other structures. In doing so, we have calculated and report properties for two new stable structures of TiO: a CsCl structure and a zinc blende structure. We also report the first theoretical study on the effects of O concentration on the elastic constants of hexagonal close packed Ti without the confounding effects of changing supercell size. Overall, this new potential will enable interrogation of Ti and O interactions at time and length scales below those available experimentally and above the range accessible by DFT. read less J. J. Moller et al., “110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials,” Physical Review Materials. 2018. link Times cited: 18 Abstract: Large-scale atomistic simulations with classical potentials … read more Abstract: Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfortunately, these assets often come with the uncertainty of whether the observed mechanisms are based on realistic physical phenomena or whether they are artifacts of the employed material models. One such example is the often reported occurrence of stable planar faults (PFs) in body-centered cubic (bcc) metals subjected to high strains, e.g., at crack tips or in strained nano-objects. In this paper, we study the strain dependence of the generalized stacking fault energy (GSFE) of {110} planes in various bcc metals with material models of increasing sophistication, i.e., (modified) embedded atom method, angular-dependent, Tersoff, and bond-order potentials as well as density functional theory. We show that under applied tensile strains the GSFE curves of many classical potentials exhibit a local minimum which gives rise to the formation of stable PFs. These PFs do not appear when more sophisticated material models are used and have thus to be regarded as artifacts of the potentials. We demonstrate that the local GSFE minimum is not formed for reasons of symmetry and we recommend including the determination of the strain-dependent (110) GSFE as a benchmark for newly developed potentials. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_110119204723_002
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002
DOI	10.25950/deddb298 https://doi.org/10.25950/deddb298 https://commons.datacite.org/doi.org/10.25950/deddb298
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver MEAM_LAMMPS__MD_249792265679_002
Driver	MEAM_LAMMPS__MD_249792265679_002
KIM API Version	2.2
Potential Type	meam

Previous Version	MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: C

Species: Ti

Species: Fe

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Ti

Species: C

Species: Fe

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ti

Species: C

Species: Fe

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ti

Species: Fe

Species: C

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: C

Species: Fe

Species: Ti

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Fe

Species: C

Species: Ti

Cubic Crystal Basic Properties Table

Species: C

Species: Fe

Species: Ti

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc C v004	view	11806
Cohesive energy versus lattice constant curve for bcc Fe v004	view	10801
Cohesive energy versus lattice constant curve for bcc Ti v004	view	12663
Cohesive energy versus lattice constant curve for diamond C v004	view	12957
Cohesive energy versus lattice constant curve for diamond Fe v004	view	10622
Cohesive energy versus lattice constant curve for diamond Ti v004	view	12589
Cohesive energy versus lattice constant curve for fcc C v004	view	12884
Cohesive energy versus lattice constant curve for fcc Fe v004	view	11667
Cohesive energy versus lattice constant curve for fcc Ti v004	view	10453
Cohesive energy versus lattice constant curve for sc C v004	view	12589
Cohesive energy versus lattice constant curve for sc Fe v004	view	12810
Cohesive energy versus lattice constant curve for sc Ti v004	view	10622

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f at zero temperature and pressure v000		view	1701738
Elastic constants for FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f at zero temperature and pressure v000		view	473017

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc C at zero temperature v006	view	28386
Elastic constants for bcc Fe at zero temperature v006	view	32822
Elastic constants for bcc Ti at zero temperature v006	view	37755
Elastic constants for fcc C at zero temperature v006	view	44099
Elastic constants for fcc Fe at zero temperature v006	view	35411
Elastic constants for fcc Ti at zero temperature v006	view	46086
Elastic constants for sc C at zero temperature v006	view	29918
Elastic constants for sc Fe at zero temperature v006	view	31141
Elastic constants for sc Ti at zero temperature v006	view	27471

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f v002	view	58816
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v002	view	91505
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch v002	view	140247
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002	view	262179
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002	view	2996805
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002	view	128836
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002	view	72122
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002	view	134578
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002	view	113376
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002	view	65742
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002	view	132885
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002	view	52436
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002	view	89375
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002	view	73694
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002	view	97326
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002	view	48122
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002	view	84664
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002	view	50856
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002	view	67626
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002	view	61064
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002	view	80835
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002	view	56021
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002	view	3079693
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002	view	115142
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002	view	65925
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002	view	773678
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002	view	71338
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB2_cF48_227_c_e v002	view	241825
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB2_cF96_227_e_cf v002	view	747395
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_hP3_191_a_c v002	view	47150
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_cP5_215_a_e v002	view	68173
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v002	view	42107
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB_cF8_225_a_b v002	view	83059
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB_cP2_221_a_b v002	view	69813

EquilibriumCrystalStructure__TD_457028483760_003

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v003	view	730801
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v003	view	1724612
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v003	view	489469
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v003	view	154999
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v003	view	150563
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v003	view	173832
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v003	view	177035
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v003	view	194090
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v003	view	172631
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v003	view	584753
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v003	view	328226
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g v003	view	191637
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd v003	view	614041
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_tI32_82_g_3g v003	view	255435
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e v003	view	253005

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001	view	32520645
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001	view	56955749
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	39977917

LatticeConstant2DHexagonalEnergy__TD_034540307932_002

Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene v002		view	1031

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc C v007	view	27976
Equilibrium zero-temperature lattice constant for bcc Fe v007	view	33210
Equilibrium zero-temperature lattice constant for bcc Ti v007	view	32165
Equilibrium zero-temperature lattice constant for diamond C v007	view	38209
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	33120
Equilibrium zero-temperature lattice constant for diamond Ti v007	view	34165
Equilibrium zero-temperature lattice constant for fcc C v007	view	29448
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	27918
Equilibrium zero-temperature lattice constant for fcc Ti v007	view	24447
Equilibrium zero-temperature lattice constant for sc C v007	view	24169
Equilibrium zero-temperature lattice constant for sc Fe v007	view	37988
Equilibrium zero-temperature lattice constant for sc Ti v007	view	38342

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp C v005	view	288096
Equilibrium lattice constants for hcp Fe v005	view	268850
Equilibrium lattice constants for hcp Ti v005	view	277036

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002		view	7260454
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v002		view	13169305

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in bcc Fe v004		view	102285

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for bcc Fe		view	961999
Monovacancy formation energy and relaxation volume for hcp Ti		view	404545

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for bcc Fe		view	762046
Vacancy formation and migration energy for hcp Ti		view	4294063

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for diamond C at zero temperature v001	other	view
Elastic constants for diamond Fe at zero temperature v001	other	view
Elastic constants for diamond Ti at zero temperature v001	other	view

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp C at zero temperature v004	other	view
Elastic constants for hcp Fe at zero temperature v004	other	view
Elastic constants for hcp Ti at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v000	other	view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v000	other	view
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype A2B_oC24_63_acg_f v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002	other	view

EquilibriumCrystalStructure__TD_457028483760_003

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_aP28_2_4i_10i v003	other	view
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v003	other	view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v003	other	view
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP6_58_a_g v003	other	view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Test	Error Categories	Link to Error page
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001	other	view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Test	Error Categories	Link to Error page
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v001	other	view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

Test	Error Categories	Link to Error page
Broken-bond fit of high-symmetry surface energies in bcc Fe v004	other	view

No Driver

Verification Check	Error Categories	Link to Error page
DimerContinuityC1__VC_303890932454_005	other	view
ForcesNumerDeriv__VC_710586816390_003	other	view

Files

CMakeLists.txt
FeTiC.meam
LICENSE
elems.meam
kimprovenance.edn
kimspec.edn
library.meam

Download

MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002.zip	Zip	Windows archive

Download Dependency

This Model requires a Model Driver. Archives for the Model Driver MEAM_LAMMPS__MD_249792265679_002 appear below.

MEAM_LAMMPS__MD_249792265679_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip	Zip	Windows archive

Wiki

Wiki is ready to accept new content.

MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

Download

Download Dependency

Wiki