Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations

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	Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations
	F. Luo; Y. Cheng; G. F. Ji; X. R. Chen
	2009
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	26 期号:9
摘要	The pressure induced phase transitions of RuB(2) from the OsB(2)-type structure to the ReB(2)-type structure are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient approximation for exchange and correlation. It is found that the phase transition occurs at 18.6 GPa. We predict the phase transition from the OsB(2)-type RuB(2) to the ReB(2)-type RuB(2) at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Gruneisen parameter on pressure and temperature for OsB(2)-type RuB(2) and ReB(2)-type RuB(2) are also investigated.
部门归属	[luo fen; cheng yan; chen xiang-rong] sichuan univ, sch phys sci & technol, inst atom & mol phys, chengdu 610064, peoples r china. [ji guang-fu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [chen xiang-rong] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, inst atom & mol phys, chengdu 610064, peoples r china;x.r.chen@tom.com
关键词	Molecular-dynamics Crystal-structure Superconductivity Rub2 Osb2 Borides Zrb2
URL	查看原文
WOS记录号	WOS:000269559000058
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32165
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	F. Luo,Y. Cheng,G. F. Ji,et al. Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations[J]. Chinese Physics Letters,2009,26(9).
APA	F. Luo,Y. Cheng,G. F. Ji,&X. R. Chen.(2009).Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations.Chinese Physics Letters,26(9).
MLA	F. Luo,et al."Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations".Chinese Physics Letters 26.9(2009).