Force-matched embedded-atom method potential for niobium

Article

关键词: TOTAL-ENERGY CALCULATIONS;    CENTERED-CUBIC METALS;    INTERATOMIC POTENTIALS;    SCREW DISLOCATIONS;    BCC METALS;    DISSOCIATIVE ADSORPTION;    ATOMISTIC SIMULATION;    PLASTIC-DEFORMATION;    MOLECULAR-DYNAMICS;    TRANSITION-METALS;   

DOI  :  10.1103/PhysRevB.81.144119

来源: SCIE

【 摘 要 】

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential development. Optimization of the potential parameters to a well-converged set of density-functional theory (DFT) forces, energies, and stresses produces a reliable and transferable potential for molecular-dynamics simulations. The potential accurately describes properties related to the fitting data and also produces excellent results for quantities outside the fitting range. Structural and elastic properties, defect energetics, and thermal behavior compare well with DFT results and experimental data, e.g., DFT surface energies are reproduced with less than 4% error, generalized stacking-fault energies differ from DFT values by less than 15%, and the melting temperature is within 2% of the experimental value.

【 授权许可】

Free