Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method.
J Phys Condens Matter
; 26(31): 315003, 2014 Aug 06.
Article
em En
| MEDLINE
| ID: mdl-24935475
ABSTRACT
The combined interatomic pair potentials of TiZrNi, including Morse and Inversion Gaussian, are successfully built by the lattice inversion method. Some experimental controversies on atomic occupancies of sites 6-8 in W-TiZrNi are analyzed and settled with these inverted potentials. According to the characteristics of composition and site preference occupancy of W-TiZrNi, two stable structural models of W-TiZrNi are proposed and the possibilities are partly confirmed by experimental data. The stabilities of W-TiZrNi mostly result from the contribution of Zr atoms to the phonon densities of states in lower frequencies.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Phys Condens Matter
Ano de publicação:
2014
Tipo de documento:
Article