Interatomic potentials between distinct atoms from first-principles calculation and lattice-inversion method

The effective interatomic potentials between distinct atoms in intermetallics, such as FeAl, Fe3Al, NiAl, Ni3Al, FeCr, Al3Cr, AlLi, Al3Li, and AlLi3, are obtained by inversion of first-principles cohesive energy curves based on the lattice inversion method of Chen. The obtained potentials are used t...

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Bibliographic Details
Published in:Journal of applied physics 1997-07, Vol.82 (2), p.578-582
Main Authors: Zhang, Wen-qing, Xie, Qian, Ge, Xi-jin, Chen, Nan-xian
Format: Article
Language:English
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Summary:The effective interatomic potentials between distinct atoms in intermetallics, such as FeAl, Fe3Al, NiAl, Ni3Al, FeCr, Al3Cr, AlLi, Al3Li, and AlLi3, are obtained by inversion of first-principles cohesive energy curves based on the lattice inversion method of Chen. The obtained potentials are used to evaluate the phonon dispersions and linear thermal expansion of some intermetallic compounds, as well as the site preference of alloying element Cr in the D03-ordered Fe3Al.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.365618