| CeN压致结构相变的第一性原理计算 |
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| 引用本文： | 杨晓翠,刘芳,于卓,李雪.CeN压致结构相变的第一性原理计算[J].吉林大学学报(理学版),2015,53(6):1308-1311. |
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| 作者姓名： | 杨晓翠 刘芳 于卓 李雪 |
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| 作者单位： | 1. 白城师范学院 物理学院, 吉林 白城 137000； 2. 吉林大学 超硬材料国家重点实验室, 长春 130012 |
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| 摘 要： | 基于密度泛函理论的第一性原理计算研究CeN晶体的压致结构相变.计算结果表明:在55GPa压力下,CeN晶体从氯化钠型晶体结构(B1)转变为氯化铯型晶体结构(B2);压力为0时,B1有力学和热力学稳定结构;压力为55GPa时,B1没有力学和热力学稳定结构.
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| 关 键 词： | 第一性原理计算 压致结构相变 弹性系数 声子色散谱 |
| 收稿时间： | 2015-07-07 |
First-Principles Calculations of Pressure-Induced Phase Transformation of CeN |
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| YANG Xiaocui,LIU Fang,YU Zhuo,LI Xue.First-Principles Calculations of Pressure-Induced Phase Transformation of CeN[J].Journal of Jilin University: Sci Ed,2015,53(6):1308-1311. |
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| Authors: | YANG Xiaocui LIU Fang YU Zhuo LI Xue |
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| Institution: | 1. School of Physics, Baicheng Normal University, Baicheng 137000, Jilin Province, China;2. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |
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| Abstract: | We presented an investigation of the pressure induced phase transformation of CeN using the first principle calculation based on density functional theory (DFT). The results show that the pressure induced phase transformation of CeN was from NaCl type (B1) structure to CsCl type (B2) structure at pressure of 55 GPa. B1 structure is mechanically and thermodynamically stable at pressure of 0, while B1 structure is not mechanically and thermodynamically stable at pressure of 55 GPa. |
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| Keywords: | first principle calculation pressure induced phase transformation elastic coefficient phonon dispersion spectra |
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