ELECTRONIC-STRUCTURE, COHESIVE PROPERTIES, AND PHASE-STABILITY OF CRYSTALLINE METASTABLE PHASES IN NI-MO SYSTEMS

Authors
HUANG XY PAN JS FAN YD
Citation
Xy. Huang et al., ELECTRONIC-STRUCTURE, COHESIVE PROPERTIES, AND PHASE-STABILITY OF CRYSTALLINE METASTABLE PHASES IN NI-MO SYSTEMS, Physical review. B, Condensed matter, 54(23), 1996, pp. 16325-16328
Citations number
17
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
54
Issue
23
Year of publication
1996
Pages
16325 - 16328
Database
ISI
SICI code
0163-1829(1996)54:23<16325:ECPAPO>2.0.ZU;2-G
Abstract
The first-principles linear-muffin-tin-orbital method is used to calcu late the electronic structure and cohesive properties of metastable cr ystalline phases Ni3Mo and NiMo3 with L1(2) and D0(19) structures whic h are newly found experimentally. Results are presented in the form of the total energy as a function of the lattice constant as well as coh esive properties and the density of states for above phases. The corre ct structure is obtained for A(3)B-type metastable phases in the Ni-Mo system. The relative stability of different structures are further an alyzed in terms of the density of states.