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
in 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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Prognostic_studies
Language:
En
Journal:
J Phys Condens Matter
Journal subject:
BIOFISICA
Year:
2014
Document type:
Article