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- W2109333419 abstract "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." @default.
- W2109333419 created "2016-06-24" @default.
- W2109333419 creator A5005205043 @default.
- W2109333419 creator A5011513930 @default.
- W2109333419 creator A5078290892 @default.
- W2109333419 date "2010-04-19" @default.
- W2109333419 modified "2023-10-16" @default.
- W2109333419 title "Force-matched embedded-atom method potential for niobium" @default.
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- W2109333419 doi "https://doi.org/10.1103/physrevb.81.144119" @default.
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