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| CaSiO3钙钛矿弹性性质的第一性原理计算 | |
| 引用本文： | 康炯,蒋敏,刘子江,郭媛,祁建宏.CaSiO3钙钛矿弹性性质的第一性原理计算[J].兰州大学学报(自然科学版),2009,45(5). |
| 作者姓名： | 康炯 蒋敏 刘子江 郭媛 祁建宏 |
| 作者单位： | 1. 甘肃省粮油质量监督检验所,兰州,730000 2. 兰州电力学校,兰州,730070 3. 兰州城市学院物理系,兰州,730070 |
| 基金项目： | the Key Project with the Ministry of Education of China，the Natural Science Foundation of Gansu Province，the Program for Longyuan Young Innovative Talents of Gansu Province |
| 摘 要： | 利用基于密度泛甬理论的平面波赝势方法的第一性原理计算,研究了高温高压下CaSiO3钙钛矿的弹性性质.研究表明:高压下CaSiO3钙钛矿的绝热弹性模量与最新的实验和理论结果吻合得很好,弹性各向异性开始随着压强的增加快速下降;随着压强的逐渐增大,在高压下下降逐渐变得平缓. |
| 关 键 词： | 弹性性质 高压 CaSiO3钙钛矿 |
Elastic properties of CaSiO3 perovskite from first-principles calculations |
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| KANG Jiong,JIANG Min,LIU Zi-jiang,GUO Yuan,QI Jian-hong.Elastic properties of CaSiO3 perovskite from first-principles calculations[J].Journal of Lanzhou University(Natural Science),2009,45(5). | |
| Authors: | KANG Jiong JIANG Min LIU Zi-jiang GUO Yuan QI Jian-hong |
| Abstract: | The elastic properties of CaSiO_3 perovskite were investigated at high pressures and temperatures using the plane wave pseudopotential method, based on the density functional theory. The athermal elastic moduli of CaSiO_3 perovskite were calculated as a function of pressure up to 200 Gpa. The calculated results agreed with available experimental data at high pressures and were compared with other pseudopotential predictions over the pressure regime studied. It was also found that the elastic anisotropy initially dropped rapidly with the increase of pressure, and then decreased more slowly at higher pressures. |
| Keywords: | elastic property high pressure CaSiO3 perovskite |
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