Structural Stability and Phase Transition in OsC and RuC

	Structural Stability and Phase Transition in OsC and RuC
	Zhao EJ ; Wang JP ; Wu ZJ
刊名	journal of computational chemistry
	2010
卷号	31 期号:16 页码:2883-2888
关键词	INITIO MOLECULAR-DYNAMICS AUGMENTED-WAVE METHOD MECHANICAL-PROPERTIES SUPERHARD MATERIALS 1ST PRINCIPLES OSMIUM CARBIDE METAL PSEUDOPOTENTIALS SIMULATION CRYSTALS
ISSN号	0192-8651
通讯作者	wu zj
中文摘要	the structural stability and phase transition of osmium and ruthenium carbides (osc and ruc) were investigated by first principles. nine structures were considered for each carbide. zinc blende structure has the lowest energy among the considered structures at ambient conditions for both carbides. for osc at elevated pressures, the most stable phase is zinc blende structure from 0 to 10 gpa, fesi from 10 to 32 gpa. in these two structures, os atom is fourfold coordinated. from 32 to 40 gpa, tungsten carbide (wc) and nias are energetically competitive with os atom sixfold coordinated. nias becomes energetically the most stable structure above 40 gpa. for ruc, zinc blende structure is the most stable from 0 to 20 gpa. from 20 to 100gpa, wc structure is the most stable. (c) 2010 wiley periodicals, inc. j comput chem 31: 2883-2888, 2010
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000283615800007
公开日期	2012-04-25
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/43317]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zhao EJ,Wang JP,Wu ZJ. Structural Stability and Phase Transition in OsC and RuC[J]. journal of computational chemistry,2010,31(16):2883-2888.
APA	Zhao EJ,Wang JP,&Wu ZJ.(2010).Structural Stability and Phase Transition in OsC and RuC.journal of computational chemistry,31(16),2883-2888.
MLA	Zhao EJ,et al."Structural Stability and Phase Transition in OsC and RuC".journal of computational chemistry 31.16(2010):2883-2888.