Ab Initio Calculations of Elastic Constants of Li2O under Pressure
LI Xiao-Feng1, CHEN Xiang-Rong1,2, JI Guang-Fu3, MENG Chuan-Min3
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
2International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
3Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
Ab Initio Calculations of Elastic Constants of Li2O under Pressure
LI Xiao-Feng1;CHEN Xiang-Rong1,2;JI Guang-Fu3;MENG Chuan-Min3
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
2International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
3Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
Abstract： 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.
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
引用本文:
LI Xiao-Feng;CHEN Xiang-Rong;JI Guang-Fu;MENG Chuan-Min. Ab Initio Calculations of Elastic Constants of Li2O under Pressure[J]. 中国物理快报, 2006, 23(4): 925-927.
LI Xiao-Feng, CHEN Xiang-Rong, JI Guang-Fu, MENG Chuan-Min. Ab Initio Calculations of Elastic Constants of Li2O under Pressure. Chin. Phys. Lett., 2006, 23(4): 925-927.
2006, Vol. 23 
