| 引用本文： |
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谭旺,陈贞军,黄盼宁,陶小马,陈红梅,欧阳义芳.B2-CuRE物理性质的第一性原理计算[J].广西科学,2016,23(2):174-179. [点击复制]
- TAN Wang,CHEN Zhenjun,HUANG Panning,TAO Xiaoma,CHEN Hongmei,OUYANG Yifang.Physical Properties of B2-CuRE Studied with First-principles Calculations[J].Guangxi Sciences,2016,23(2):174-179. [点击复制]
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| 摘要: |
| [目的]对17个B2-CuRE的热力学性质、力学性质、电子结构特性以及相关的热物理性质进行研究,为材料的设计和开发提供参考。[方法]利用基于密度泛函的第一性原理计算B2-CuRE (RE=Sc,Y,La-Lu)的能量、弹性常数以及电子结构特性。[结果]计算获得的晶格常数、形成焓、体积模量以及弹性常数和实验值吻合,高的B/G比表明B2-CuRE具有很好的延性。[结论]电子结构的计算可以阐明B2-CuRE的成键机制。B2-CuRE具有很好的延性。 |
| 关键词: B2-CuRE 力学性质 第一性原理计算 |
| DOI：10.13656/j.cnki.gxkx.20160511.007 |
| 投稿时间：2016-02-17修订日期：2016-03-29 |
| 基金项目:国家自然科学基金项目(11464001,51061004和51531009)和广西自然科学基金项目(2014GXNSFAA118308)资助。 |
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| Physical Properties of B2-CuRE Studied with First-principles Calculations |
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TAN Wang, CHEN Zhenjun, HUANG Panning, TAO Xiaoma, CHEN Hongmei, OUYANG Yifang
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| (College of Physics Sciences and Technology, Guangxi University, Nanning, Guangxi, 530004, China) |
| Abstract: |
| [Objective] The mechanical properties, electronic structure and thermophysical properties of 17 B2-CuREs were investigated to provide reference for the design and development of materials.[Methods] The properties of energetics, elastic constants and electronic structures of B2-CuRE (RE=Sc, Y, La-Lu)were calculated by means of first-principles based on the density function theory.[Results] The calculated lattice constants, formation enthalpies and elastic constants were all in good agreement with the experimental data available.The high B/G ratios of B2-CuRE indicated that B2-CuRE had ductility behaviors.[Conclusion] The calculation of electronic structures can elucidate the bonding mechanism in B2-CuRE compounds.The B2-CuRE has good ductility behaviors due to the high B/G ratios. |
| Key words: B2-CuRE mechanical properties first-principles calculations |
