Published December 1996
| Version v1
Journal article
Electronic structure, cohesive properties, and phase stability of crystalline metastable phases in Ni-Mo systems
Creators
- 1. Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of (China)
Description
The first-principles linear-muffin-tin-orbital method is used to calculate the electronic structure and cohesive properties of metastable crystalline phases Ni3Mo and NiMo3 with L12 and D019 structures which are newly found experimentally. Results are presented in the form of the total energy as a function of the lattice constant as well as cohesive properties and the density of states for above phases. The correct structure is obtained for A3B-type metastable phases in the Ni-Mo system. The relative stability of different structures are further analyzed in terms of the density of states. copyright 1996 The American Physical Society
Additional details
Publishing Information
- Journal Title
- Physical Review. B, Condensed Matter
- Journal Volume
- 54
- Journal Issue
- 23
- Journal Page Range
- p. 16325-16328.
- ISSN
- 0163-1829
- CODEN
- PRBMDO
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 28017201
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- BINDING ENERGY; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; ENERGY-LEVEL DENSITY; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; MOLYBDENUM COMPOUNDS; NICKEL COMPOUNDS; PHASE STUDIES; STABILITY
- Descriptors DEC
- ALLOYS; ENERGY; TRANSITION ELEMENT COMPOUNDS