| 几种三元过渡金属碳化物弹性及电子结构的第一性原理研究 |
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| 引用本文： | 杨天兴,成强,许红斌,王渊旭.几种三元过渡金属碳化物弹性及电子结构的第一性原理研究[J].物理学报,2010,59(7):4919-4924. |
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| 作者姓名： | 杨天兴 成强 许红斌 王渊旭 |
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| 作者单位： | 河南大学物理与电子学院,计算材料科学研究所,开封475004 |
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| 基金项目： | 河南高校科技创新人才支持计划(批准号:2009HASTIT003)、 河南省教育厅自然科学基金(批准号: 2008B140002)、河南省高校青年骨干教师资助计划(批准号: 200875520)和河南省科技厅基金(批准号:082300410010)资助的课题. |
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| 摘 要： | 基于密度泛函理论平面波方法研究了六方WC型RexW1－xC(x=1, 0.25, 0.75, 0),Re0.5Os0.5C和Os0.5W0.5C的晶体结构、弹性和电子结构性质.研究发现Re0.25W0.75C晶体具有优异的弹性性能及稳定性,其剪切模量(312 GPa)超过了所有其他实验合成和
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| 关 键 词： | 第一性原理计算 弹性性质 电子结构 |
| 收稿时间： | 2009-10-23 |
First-principles study of elastic and electronic properties of several ternary transition-metal carbides |
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| Yang Tian-Xing,Cheng Qiang,Xu Hong-Bin,Wang Yuan-Xu.First-principles study of elastic and electronic properties of several ternary transition-metal carbides[J].Acta Physica Sinica,2010,59(7):4919-4924. |
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| Authors: | Yang Tian-Xing Cheng Qiang Xu Hong-Bin Wang Yuan-Xu |
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| Institution: | Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China;Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China;Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China;Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China |
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| Abstract: | With the first-principles density functional theory, based on ultra-soft psuedopotential method, the structure, elastic, and electronic structure properties of WC-type RexW1－xC(x=1, 0.25, 0.75, 0), Re0.5Os0.5C, and Os0.5W0.5C were studied. It was found that the shear modulus of Re0.25W0.75C is higher than that of all synthesized and theoretically predicted 5d transition metal carbides. An analysis of Mulliken population of the bond between transition metal and C atom shows that the large shear modulus of Re0.25W0.75C is mainly due to the strong covalent Re—C interaction. The low value of the density of states on the Fermi level indicates the high stability of Re0.25W0.75C. The excellent elastic property and high stability suggest that hexagonal Re0.5W0.5C can be an ultra-hard material. We hope our calculations can stimulate the experimental research to synthesize it. |
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| Keywords: | first-principles calculation elastic constants electronic structure |
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