Ab initio calculations of elastic and thermodynamic properties of fcc-6LiF under high temperatures and pressures

Autor:	P. C. Xu, W. Y. Ren, W. G. Sun, Mu Zhou, Feng Wang, Ping Zhou, Chuanhui Xia, Chunlian Hu, Z. Zheng, Jinghe Wu
Rok vydání:	2010
Předmět:	Chemistry Ab initio Thermodynamics Crystal structure Condensed Matter Physics Heat capacity Thermal expansion Electronic Optical and Magnetic Materials symbols.namesake Lattice constant Ab initio quantum chemistry methods symbols Ground state Instrumentation Debye model
Zdroj:	The European Physical Journal Applied Physics. 53:11101
ISSN:	1286-0050 1286-0042
DOI:	10.1051/epjap/2010100192
Popis:	The elastic and thermodynamic properties of fcc- 6 LiF under high temperatures and pressures are investigated using the ab initio method and quasi-harmonic Debye model. The lattice constant of 6 LiF at ground state is a little larger than that of LiF. When pressure is less than 10 GPa, crystal lattice is compressed easily at low temperature, and when P > 10 GPa, lattice can be compressed easily at high temperature. C 11 increases with pressure and reduces with temperature sensitively. C 12 and C 44 raise or decrease just a little with increasing pressure and temperature. Heat capacity of different pressure increases with temperature and closes to the Dulong-Petit limit at higher temperatures. Debye temperature decreases with temperature, and increases with pressure. Furthermore, under lower pressure, thermal expansion coefficient raise rapidly with temperature, and the increasing trend will get slow at higher pressure.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fb233ea0d537d4dccc11c7a91bdbf891 https://doi.org/10.1051/epjap/2010100192 Zobrazit plný text záznamu