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Influence of nearest neighbor atoms and coordination polyhedron on atomic volume of sigma phases

Abstract : We calculated the atomic volume with respect to the atomic charge of the constituent atoms in the complete set of ordered configurations for several binary sigma systems by using first-principles calculations. The calculation results indicate that both the nearest neighbor (NN) atoms and coordination polyhedron (CP) affect the atomic volume of sigma phases. For a specific atom on a specific site, the more negative the atomic charge, the larger the atomic volume; the more the NN large atoms and the higher the CP symmetry, the larger the space to accommodate the specific atom, thus the larger the atomic volume.
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https://hal-amu.archives-ouvertes.fr/hal-01741442
Contributor : Pascal Boulet <>
Submitted on : Friday, March 23, 2018 - 10:18:34 AM
Last modification on : Tuesday, September 3, 2019 - 3:04:02 PM

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Wei Liu, Xiao-Gang Lu, P. Boulet, Marie-Christine Record. Influence of nearest neighbor atoms and coordination polyhedron on atomic volume of sigma phases. Computational Materials Science, Elsevier, 2018, 143, pp.308 - 315. ⟨10.1016/j.commatsci.2017.11.029⟩. ⟨hal-01741442⟩

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