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	Strength and bonding nature of superhard Z-carbon from first-principle study
	Qin, Jiaqian ; Hou, Zhufeng ; Hou ZF(候柱锋) ; Zhang, Xinyu
	2012-06
关键词	X-RAY-DIFFRACTION AUGMENTED-WAVE METHOD HIGH-PRESSURE HEXAGONAL DIAMOND TRANSPARENT PHASE ROOM-TEMPERATURE GRAPHITE TRANSFORMATION COMPRESSION
英文摘要	Z-carbon is a candidate structure proposed recently for the cold-compressed phase of carbon. We have studied the mechanical properties of Z-carbon by performing the first-principles density functional calculations. The single-crystal elastic constants calculations show that Z-carbon is mechanically stable. The predicted bulk and shear moduli of Z-carbon are comparable to diamond and cubic BN, suggesting that Z-carbon can be a superhard material. We also obtained the ideal tensile and shear strengths for Z-carbon through deformation from the elastic regime to structural instability. The failure modes under tensile deformation were explored carefully based on the calculated charge density distribution and bonding evolution. Copyright 2012 Author(s). This article is distributed under a Creative Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.4732136]; NSFC of China [51002130/51171160]; JSPS [22 00029]
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1063/1.4732136]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Qin, Jiaqian,Hou, Zhufeng,Hou ZF,et al. Strength and bonding nature of superhard Z-carbon from first-principle study[J],2012.
APA	Qin, Jiaqian,Hou, Zhufeng,候柱锋,&Zhang, Xinyu.(2012).Strength and bonding nature of superhard Z-carbon from first-principle study..
MLA	Qin, Jiaqian,et al."Strength and bonding nature of superhard Z-carbon from first-principle study".(2012).

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