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: Z. Liu, B. Li, Y. Guo, Z. Liu, B. Gu, N. Sun, Y. Li, N. Qiu, Z. Hu, M. Adnan, Z. Jiang, and S. Du (2025), "Development of an EAM potential for nuclear-grade Mo-Re alloys via a particle swarm optimization(PSO)-driven three-stage refinement strategy", Computational Materials Science260, 114180. DOI: 10.1016/j.commatsci.2025.114180.
Abstract: This study presents a particle swarm optimization (PSO)-driven three-stage fitting strategy for developing embedded-atom method (EAM) potentials for nuclear-grade Mo-Re alloys. The strategy combines global search with diversity screening, local search with normativity screening and refined search with accuracy screening, generating a large pool with 300 candidate potentials and selecting optimal ones to meet the nuclear application requirements. Compared with the existing three EAM potentials, our new Mo and Re unitary potentials rank top in multiple evaluation metrics, demonstrating excellent comprehensive performance. The developed Mo-Re binary potential accurately reproduces the trends of cohesive energy, lattice constants and Young's modulus of BCC-MoRe mixed single crystal, matching experimental or DFT results within the required composition and temperature ranges for nuclear applications. Furthermore, the binary potential is applied to model the various defect systems including edge/screw dislocations, vacancy/interstitial clusters and simple cascade simulations. The simulations successfully captured several critical Re-doping effects: (1) pinning of edge dislocations, (2) softening of screw dislocation nucleation mechanisms, (3) suppression of interstitial diffusion, and (4) inhibition of vacancy-interstitial recombination. These results validate the accuracy and applicability of our Mo-Re potential for both single-crystal and defect behavior calculations, while providing an effective potential development strategy for nuclear-grade alloys.