Pressure induced structural phase transition of OsB{sub 2}: First-principles calculations
- Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
- Department of Applied Physics, Hong Kong Polytechnic University (Hong Kong)
Orthorhombic OsB{sub 2} was synthesized at 1000 deg. C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB{sub 2}. An analysis of the calculated enthalpy shows that orthorhombic OsB{sub 2} can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6{sub 3}/mmc structure (high-pressure phase) is stable for OsB{sub 2}. We expect the phase transition can be further confirmed by the experimental work. - Abstract: Graphical Abstract Legend (TOC Figure): Table of Contents Figure Pressure induced structural phase transition from the orthorhombic structure to the hexagonal one for OsB{sub 2} takes place under 10.8 GPa (0 K), 10.35 GPa (300, 1000 K) by the first-principles predictions.
- OSTI ID:
- 21372572
- Journal Information:
- Journal of Solid State Chemistry, Vol. 183, Issue 4; Other Information: DOI: 10.1016/j.jssc.2010.02.011; PII: S0022-4596(10)00065-4; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COMPRESSIBILITY
ENTHALPY
HEXAGONAL LATTICES
ORTHORHOMBIC LATTICES
PHASE TRANSFORMATIONS
PRESSURE RANGE GIGA PA
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
X-RAY DIFFRACTION
COHERENT SCATTERING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIFFRACTION
MECHANICAL PROPERTIES
PHYSICAL PROPERTIES
PRESSURE RANGE
SCATTERING
TEMPERATURE RANGE
THERMODYNAMIC PROPERTIES