Benchmarking FeCr empirical potentials against density functional theory data
نویسندگان
چکیده
منابع مشابه
Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory
Multiplane shear deformation behaviour in face-centred cubic metals, aluminium and copper, is studied and empirical many-body potential results are directly compared with ab initio electronic structure calculations. An analysis of stress–displacement, atomic relaxation, and gamma-surface for {111}〈112̄〉 shear indicates that the potential for copper proposed by Mishin is able to capture the essen...
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ژورنال
عنوان ژورنال: Modelling and Simulation in Materials Science and Engineering
سال: 2010
ISSN: 0965-0393,1361-651X
DOI: 10.1088/0965-0393/18/7/075004