| 高压下USe和UTe的结构相变和弹性性质的第一性原理计算 |
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| 引用本文： | 张立新,辛伟,刘鑫,张启周,郝爱民.高压下USe和UTe的结构相变和弹性性质的第一性原理计算[J].河北科技师范学院学报,2010,24(1):1-4. |
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| 作者姓名： | 张立新 辛伟 刘鑫 张启周 郝爱民 |
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| 作者单位： | 1. 河北科技师范学院,理化学院,河北,秦皇岛,066004
2. 河北科技师范学院,理化学院,河北,秦皇岛,066004;燕山大学,亚稳材料制备技术与科学国家重点实验室 |
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| 基金项目： | 中国博士后科学基金资助项目，河北科技师范学院博士启动基金项目 |
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| 摘 要： | 利用基于密度泛函的第一性原理,计算了USe和UTe的压致结构转变和弹性系数的压力效应。压力作用下晶体结构优化的结果显示:二者均发生了从B1结构到B2结构的压致结构转变,转变压力分别为28.4,15.0 GPa,结构转变时伴有体积突变,属于一级相变。弹性系数的计算结果表明:两种化合物的B1相中弹性系数随着压力的增加呈现线性增加的特征;根据晶体力学稳定条件判据,预言了常压下两种化合物的B1结构是一种亚稳相。
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| 关 键 词： | USe UTe 结构转变 弹性系数 |
First-principles Calculations on Structural Transformation and Elastic Properties of USe and UTe Under High Pressure |
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| ZHANG Li-xin,XIN Wei,LIU Xin,ZHANG Qi-zhou,HAO Ai-min.First-principles Calculations on Structural Transformation and Elastic Properties of USe and UTe Under High Pressure[J].Journal of Hebei Normal University of Science & Technology,2010,24(1):1-4. |
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| Authors: | ZHANG Li-xin XIN Wei LIU Xin ZHANG Qi-zhou HAO Ai-min |
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| Institution: | ZHANG Li-xin1,XIN Wei1,LIU Xin1,ZHANG Qi-zhou1,HAO Ai-min1,2(1 College of Physics & Chemistry,Hebei Normal University of Science & Technology,Qinhuangdao Hebei,066004,2 State Key Laboratory for Metalstable Materials Science and Technology,Yanshan University,China) |
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| Abstract: | An investigation on structural transformation and elastic properties of USe and UTe under high pressure was conducted using first-principles calculations based on density functional theory(DFT).The results showed that a structural transformation from NaCl-type(B1) to CsCl-type(B2) structure occurred at 28.4 GPa for USe and 15.0 GPa for UTe respectively.The result of calculated elastic coefficients showed a linear relation between pressure and elastic coefficients.It is predicted that the B1 structure of USe... |
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| Keywords: | USe UTe |
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