Published November 30, 2006
| Version v1
Journal article
Atomistic simulation for disordered rare-earth compounds SmCo7 and Sm(Co,Ti)7
Creators
- 1. Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China)
- 2. Department of Physics, Tsinghua University, Beijing 100084 (China)
Description
The transition process from ordered SmCo5 (CaCu5-type) to disordered SmCo7 (TbCu7-type) is successfully simulated by using inverted ab initio pair potentials. The structure properties of this disordered TbCu7-type compound, including lattice constants, X-ray diffraction, phase stability, site preference have been calculated and the calculated results are in good agreement with the experimental data. Also, a new structure deformation of 3g sublattice in SmCo7-xTi x is reported
Additional details
Identifiers
- DOI
- 10.1016/j.jallcom.2006.01.057;
- PII
- S0925-8388(06)00069-7;
Publishing Information
- Journal Title
- Journal of Alloys and Compounds
- Journal Volume
- 425
- Journal Issue
- 1-2
- Journal Page Range
- p. 14-23
- ISSN
- 0925-8388
- CODEN
- JALCEU
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38044716
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Numerical Data
- Descriptors DEI
- COBALT COMPOUNDS; COMPUTERIZED SIMULATION; CRYSTAL STRUCTURE; DEFORMATION; EXPERIMENTAL DATA; LATTICE PARAMETERS; PHASE STABILITY; SAMARIUM COMPOUNDS; TITANIUM COMPOUNDS; X-RAY DIFFRACTION
- Descriptors DEC
- COHERENT SCATTERING; DATA; DIFFRACTION; INFORMATION; NUMERICAL DATA; RARE EARTH COMPOUNDS; SCATTERING; SIMULATION; STABILITY; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.