Issue |
EPL
Volume 84, Number 6, December 2008
|
|
---|---|---|
Article Number | 66003 | |
Number of page(s) | 5 | |
Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
DOI | https://doi.org/10.1209/0295-5075/84/66003 | |
Published online | 16 December 2008 |
Pressure-induced phase transformation in CdO: An ab initio constant-pressure study
Department of Physics, University of Texas at El Paso - El Paso, TX, 79968, USA and Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
Corresponding author: mdurandurdu@utep.edu
Received:
12
November
2008
Accepted:
19
November
2008
A constant-pressure ab initio technique is used to study the behavior of CdO at high pressures. A phase transformation from the NaCl-type structure to the CsCl-type structure via a rhombohedral intermediate state is successfully observed through the constant-pressure simulation. This phase change is also analyzed from total energy calculations. Our transition parameters and bulk properties are comparable with available experimental and theoretical data.
PACS: 64.70.K- – Solid-solid transitions / 64.30.Jk – Equations of state of nonmetals / 62.50.-p – High-pressure effects in solids and liquids
© EPLA, 2008
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