| Elastic and Dynamical Properties of YB4： First-Principles Study |
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| 引用本文： | 傅源源,李印威,黄红梅.Elastic and Dynamical Properties of YB4： First-Principles Study[J].中国物理快报,2014(11):119-122. |
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| 作者姓名： | 傅源源 李印威 黄红梅 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 11347007, the Colleges and Universities in Jiangsu Province Natural Science Research Project under Grant No 14KJB460013, and the Priority Academic Program Development of Jiangsu Higher Education Institutions. |
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| 摘 要： | We present the elastic and dynamical properties of YB4 from first-principles calculations. It is found that the optimized lattice constants and bulk modulus （182 GPa） agree well with the experimental data. The structural stability of tetragonal YB4 is confirmed by the calculated elastic constants and phonon spectra. YB4 holds a Debye temperature of 874 K and has small elastic anisotropy. The estimated hardness of YB4 is about 17 GPa, indicating that YB4 is a hard solid while not a superhard one.
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| 关 键 词： | 弹性常数 第一性原理 动力学性质 第一原理计算 弹性各向异性 结构稳定性 动力性能 体积模量 |
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