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First Principles Study the Stability and Mechanical Properties of MC (M=Ti, V, Zr, Nb, Hf and Ta) Co
[会议论文] 作者：YangZhen Liu,YeHua Jiang,Rong Zhou,Jing Feng,
来源：第七届国际分子模拟与信息技术应用学术会议 年份：2014
The first principles calculations based on density functional theory (DFT) which was implemented in CASTEP code were adopted to investigate the stability, e...
First-principles calculations of the mechanical and electronic properties of Fe-W-C ternary compound
[会议论文] 作者：YangZhen Liu,YeHua Jiang,Rong Zhou,Jing Feng,
来源：第七届国际分子模拟与信息技术应用学术会议 年份：2014
The mechanical and electronic properties of Fe-W-C (Fe2W2C, Fe3W3C, Fe6W6C and Fe21W2C6) ternary compounds were investigated by first-principles calculations using CASTEP code.The cohesive energy and...
[会议论文] 作者：YangZhen Liu,YeHua Jiang,Rong Zhou,Jing Feng,
来源：第七届国际分子模拟与信息技术应用学术会议 年份：2014
The mechanical properties and chemical bonding features of W-C binary compounds (h-WC, o-W2C, h-W2C and t-W2C) were studied by density functional theory (DFT) using the CASTEP code.It is shown that th...
Elastic and electronic properties of XB2 (X=V, Nb, Ta, Cr, Mo, W) with AlB2 structure from first pri
[会议论文] 作者：ChenJin Qi,YeHua Jiang,YangZhen Liu,Rong Zhou,
来源：第七届国际分子模拟与信息技术应用学术会议 年份：2014
The crystal structure, electronic properties, mechanical properties, anisotropy of XB2 (X=V, Nb, Ta, Cr, Mo, W) were calculated by first principles calculations based on density functional theory (DFT...
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