Published March 21, 2006
| Version v1
Journal article
Atomistic simulation for structural and vibrational properties of R2Co7-xMxB3 (R = Y, Gd; M = Ti, V, Cr)
- 1. Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China)
- 2. School of Physics, Beijing University of Chemical Technology, Beijing 100029 (China)
- 3. School of Physics and Information Optoelectronics, Henan University, Kaifeng 475001 (China)
- 4. Department of Physics, Tsinghua University, Beijing 100084 (China)
Description
In order to study the effect of M substitution of transition elements on the structural properties of R2Co7-xMxB3 (R = Y, Gd; M = Ti, V, Cr) compounds, the phase stability and site preference are performed by using the pair potentials based on the lattice inversion technique. In R2Co7-xMxB3, M atoms substitute for Co with a strong preference for the 6i1 sites and the order of site preference is 6i1, 2c and 6i2. Calculated lattice parameters are in good agreement with the experimental data. Moreover, the total and partial phonon densities of states are first evaluated for the R2Co7B3 compounds with the hexagonal Ce2Co7B3-type structure
Availability note (English)
Available online at http://stacks.iop.org/0022-3727/39/1197/d6_6_028.pdf or at the Web site for the Journal of Physics. D, Applied Physics (ISSN 1361-6463) http://www.iop.org/Additional details
Identifiers
- URL
- http://stacks.iop.org/0022-3727/39/1197/d6_6_028.pdf;
- DOI
- 10.1088/0022-3727/39/6/028;
- PII
- S0022-3727(06)00421-9;
Publishing Information
- Journal Title
- Journal of Physics. D, Applied Physics
- Journal Volume
- 39
- Journal Issue
- 6
- Journal Page Range
- p. 1197-1203
- ISSN
- 0022-3727
- CODEN
- JPAPBE
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 37059132
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Numerical Data
- Descriptors DEI
- BORON COMPOUNDS; CHROMIUM COMPOUNDS; COBALT COMPOUNDS; CRYSTAL STRUCTURE; EXPERIMENTAL DATA; GADOLINIUM COMPOUNDS; LATTICE PARAMETERS; LATTICE VIBRATIONS; PHASE STABILITY; PHONONS; SIMULATION; TITANIUM COMPOUNDS; VANADIUM COMPOUNDS; YTTRIUM COMPOUNDS
- Descriptors DEC
- DATA; INFORMATION; NUMERICAL DATA; QUASI PARTICLES; RARE EARTH COMPOUNDS; STABILITY; TRANSITION ELEMENT COMPOUNDS