铌的力匹配嵌入原子势
Force-matched embedded-atom method potential for niobium
摘要：
合金中的塑性形变和相变的大规模模拟需要可靠的经典原子间势。作为合金势发展的第一步，我们构建了铌的嵌入原子势。优化的潜在参数，一个收敛良好的密度泛函理论（DFT）的力量，能量和应力的集合产生了一个可靠的和可转移的潜在的分子动力学模拟。该势精确地描述了与拟合数据相关的属性，并且对于拟合范围之外的量也会产生出色的结果。结构和弹性性质，缺陷能量学和热行为与DFT结果和实验数据比较好，例如，DFT的表面能再现误差小于4%，广义堆垛层错能从DFT值相差小于15%，和熔融温度是在2%的实验值。
英文摘要：
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.
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