Journal
PHYSICAL REVIEW B
Volume 93, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.104201
Keywords
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Funding
- European Research Council Advanced Grant, Predictive Computational Metallurgy, ERC Grant [339081]
- European Research Council (ERC) [339081] Funding Source: European Research Council (ERC)
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An average-atom (A-atom) embedded-atom-method potential for random multicomponent alloys at any composition is derived analytically and validated by comparing A-atom and true random alloys bulk and defect properties, in model Fe-Ni-Cr systems. The A-atom can be mixed with the individual alloying-element potentials, thus enabling computation of defect/defect interactions. Its use provides quantitative insight into the physical role of the fluctuations, and has many applications, such as in atomistic/continuum modeling of random alloys and the development of new potentials with controlled properties.
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