Force-matched embedded-atom method potential for niobium

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Force-matched embedded-atom method potential for niobium

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 t...

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ژورنال

عنوان ژورنال: Physical Review B

سال: 2010

ISSN: 1098-0121,1550-235X

DOI: 10.1103/physrevb.81.144119