| Ab Initio Calculations of Elastic Constants of Li2O under Pressure |
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| 作者姓名： | 李晓凤 陈向荣 姬广富 孟川民 |
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| 作者单位： | [1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 [2]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10576020 and the SRF for R0CS of SEM of China under Grant No 2004176-6-4. |
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| 摘 要： | We investigate the equilibrium lattice constant, bulk modulus, elastic constants and Debye temperature of Li2O under pressure by using ab initio unrestricted Hartree-Fock （HF） linear combination of atomic orbital （LCAO） periodic approach. The obtained results at zero pressure are well consistent with the available experimental data and other theoretical results, It is found that the elastic constants C11, C12 and C44 and bulk modulus B increase monotonously as pressure increases. Also, the anisotropy will weaken and the Debye temperature will rise with pressure increasing.
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| 关 键 词： | 弹性常量 压力 平衡晶格 体积模量 Li2O |
| 收稿时间： | 2005-12-15 |
| 修稿时间： | 2005-12-15 |
Ab Initio Calculations of Elastic Constants of Li2O under Pressure |
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| LI Xiao-Feng, CHEN Xiang-Rong, JI Guang-Fu, MENG Chuan-Min.Ab Initio Calculations of Elastic Constants of Li2O under Pressure[J].Chinese Physics Letters,2006,23(4):925-927. |
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| Authors: | LI Xiao-Feng CHEN Xiang-Rong JI Guang-Fu MENG Chuan-Min |
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