| 铀的结构相变及力学性能的第一性原理计算 |
| |
| 引用本文： | 刘本琼,谢雷,段晓溪,孙光爱,陈波,宋建明,刘耀光,汪小琳. 铀的结构相变及力学性能的第一性原理计算[J]. 物理学报, 2013, 62(17): 176104-176104. DOI: 10.7498/aps.62.176104 |
| |
| 作者姓名： | 刘本琼 谢雷 段晓溪 孙光爱 陈波 宋建明 刘耀光 汪小琳 |
| |
| 作者单位： | 1. 中国工程物理研究院核物理与化学研究所, 绵阳 621900;2. 中国工程物理研究院激光聚变研究中心, 绵阳 621900 |
| |
| 摘 要： | 基于密度泛函理论, 分别计算了α, γ铀的晶格常数、平衡态体积、体弹模量及其导数等, 与实验和其他第一性原理计算结果符合较好; 并根据焓-压强曲线得到了两相的相变压强～111GPa. 通过体心立方结构理想拉伸强度的计算, 分析其在极端加载条件下的结构行为. 另外, 计算了小应变情况下U-Nb (6.25at.%) 的能量-应变关系, 发现对应于剪切模量c’的应变会使得该结构的能量降低, 揭示了该结构的力学不稳定性.关键词：铀相变理想强度结构稳定性
|
| 关 键 词： | 铀 相变 理想强度 结构稳定性 |
| 收稿时间： | 2013-01-29 |
First principles studies of phase transition and mechanical properties of uranium |
| |
| Liu Ben-Qiong,Xie Lei,Duan Xiao-Xi,Sun Guang-Ai,Chen Bo,Song Jian-Ming,Liu Yao-Guang,Wang Xiao-Lin. First principles studies of phase transition and mechanical properties of uranium[J]. Acta Physica Sinica, 2013, 62(17): 176104-176104. DOI: 10.7498/aps.62.176104 |
| |
| Authors: | Liu Ben-Qiong Xie Lei Duan Xiao-Xi Sun Guang-Ai Chen Bo Song Jian-Ming Liu Yao-Guang Wang Xiao-Lin |
| |
| Abstract: | Using density functional theory, the structural parameters of α-U and bcc phases were obtained separately, in reasonable agreement with previous experimental and theoretical results. The enthalpy-pressure curve showed that the phase transition pressure was approximately 111 GPa. The structural behavior of γ-U under extreme loading conditions was exhibited by the ideal strength calculations. In addition, by analyzing the energy-strain relationship we found that the strain corresponding to the shear modulus c’ could decrease the total energy of U-Nb (6.25 at.%) alloy, indicating the instability of this structure.
Keywords：uraniumphase transitionideal strengthstructure stability |
| |
| Keywords: | uranium phase transition ideal strength structure stability |
|
| 点击此处可从《物理学报》浏览原始摘要信息 |
|
点击此处可从《物理学报》下载免费的PDF全文 |
|
