Journal articles
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.
https://hal-amu.archives-ouvertes.fr/hal-01741442
Contributor : Pascal Boulet Connect in order to contact the contributor
Submitted on : Wednesday, February 9, 2022 - 3:59:30 PM
Last modification on : Thursday, February 10, 2022 - 10:58:26 AM
Long-term archiving on: : Tuesday, May 10, 2022 - 7:04:28 PM
Contributor : Pascal Boulet Connect in order to contact the contributor
Submitted on : Wednesday, February 9, 2022 - 3:59:30 PM
Last modification on : Thursday, February 10, 2022 - 10:58:26 AM
Long-term archiving on: : Tuesday, May 10, 2022 - 7:04:28 PM
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