[Ti1-xWxC(x=0~1.00)]固溶体型碳化物弹性性质的第一性原理研究

doi:10.13228/j.boyuan.issn1006-6543.20160126

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Abstract The lattice constants， elastic properties and electronic densities of[Ti1-xWxC][（x＝]0， 0.10， 0.20， 0.30， 0.40， 0.50， 0.75， 1.00） were calculated using the first-principles method based on the density functional theory. Results show that the calculated results are consistent with the experimental data reported. It is found that the lattice constant of[Ti1-xWxC]decreases linearly with the increase of tungsten content. Ti0.60W0.40C has a maximum shear modulus of 237.46 GPa， while Ti0.50W0.50C has the lowest[G/B]value of 0.59， and its toughness is the best. The results of electron density analysis show that these compounds have obvious pd orbital hybridization effect except WC， which leads to the change of mechanical properties.

Key words： first-principles elastic properties titanium-tungsten carbides density functional theory VCA.

Received: 03 November 2016 Published: 18 April 2018

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	PANG Li-Juan
	DENG Gang
	ZHANG Xue-Feng
	XIAO Hong

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PANG Li-Juan,DENG Gang,ZHANG Xue-Feng, et al. The first-principles study on the elasticity of[Ti1-xWxC(x=0~1.00)]solid-solution carbides[J]. , 2018, 28(02): 25-29.

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http://edit.chinamet.cn/Jweb_fmyjgy/EN/10.13228/j.boyuan.issn1006-6543.20160126 OR http://edit.chinamet.cn/Jweb_fmyjgy/EN/Y2018/V28/I02/25

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