Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: J.S. Lee, Y.-B. Chun, and W.-S. Ko (2022), "Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential", Materials15(15), 5104. DOI: 10.3390/ma15155104.
Abstract: A new second nearest-neighbor modified embedded-atom model-based PtTi binary interatomic potential was developed by improving the pure Pt unary descriptions of the pre-existing interatomic potential. Specifically, the interatomic potential was developed focusing on the shape memory-associated phenomena and the properties of equiatomic PtTi, which has potential applications as a high-temperature shape memory alloy. The simulations using the developed interatomic potential reproduced the physical properties of the equiatomic PtTi and various intermetallic compound/alloy compositions and structures. Large-scale molecular dynamic simulations of single crystalline and nanocrystalline configurations were performed to examine the temperature- and stress-induced martensitic transformations. The results show good consistency with the experiments and demonstrate the reversible phase transformation of PtTi SMA between the cubic B2 austenite and the orthorhombic B19 martensite phases. In addition, the importance of anisotropy, constraint and the orientation of grains on the transformation temperature, mechanical response, and microstructure of SMA are presented.
See Computed Properties Notes: These files were provided by Won-Seok Ko on June 2, 2026. The README.md file contains usage notes, element ordering, reference structures, and recommended cutoff values. File(s):
Citation: J.-S. Kim, D. Seol, J. Ji, H.-S. Jang, Y. Kim, and B.-J. Lee (2017), "Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems", Calphad59, 131-141. DOI: 10.1016/j.calphad.2017.09.005.
Abstract: Interatomic potentials for Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The parameters of pure Mo have also been newly developed to solve a problem in the previous 2NN MEAM potential in which the sigma and α-Mn structures become more stable than the bcc structure. The potentials reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations. The applicability of the developed potentials to atomistic investigations for the shape and atomic configuration of Pt bimetallic nanoparticles is demonstrated.