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: Y. Chen, X. Liao, N. Gao, W. Hu, F. Gao, and H. Deng (2020), "Interatomic potentials of W-V and W-Mo binary systems for point defects studies", Journal of Nuclear Materials531, 152020. DOI: 10.1016/j.jnucmat.2020.152020.
Abstract: Interatomic potentials for tungsten-vanadium (W-V) and tungsten-molybdenum (W-Mo) binary systems have been developed based on Finnis-Sinclair formalism. The potentials are based on an accurate previously developed potential of pure W. Potential parameters of V-V, Mo-Mo, W-V and W-Mo were determined by fitting to a large database of experimental data as well as first principle calculations. These potentials were able to describe various fundamental physical properties of pure V and Mo, such as a lattice constant, cohesive energy, elastic constants, bulk modulus, vacancy and self-interstitial atom formation energies, stacking fault energies and a relative stability of <100> and ½<111> interstitial dislocation loops. Other fundamental properties of the potentials described included alloy behaviours, such as the formation energies of substitutional solute atoms, binding energies between solute atoms and point defects, formation energies and lattice constants of artificial ordered alloys. These results are in reasonable agreement with experimental or first principle results. Based on these results, the developed potentials are suitable for studying point defect properties and can be further used to explore displacement cascade simulations.
See Computed Properties Notes: This file was provided by Huiqiu Deng (Hunan University, Changsha, China) on 6 Dec 2022 and posted with his permission. File(s):