Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures
XF Li, XR Chen, CM Meng, GF Ji - Solid state communications, 2006 - Elsevier
The elastic constants and thermodynamic properties of Li2O for high temperatures and
pressures are calculated by the ab initio unrestricted Hartree–Fock (HF) linear combination
of atomic orbital (LCAO) periodic approach. The lattice constant, elastic constants, Debye
temperature, and thermal expansion coefficient obtained are in good agreement with the
available experimental data and other theoretical results. It is found that at zero pressure the
elastic constants C11, C12 and C44, bulk modulus B and Debye temperature ΘD decrease …
pressures are calculated by the ab initio unrestricted Hartree–Fock (HF) linear combination
of atomic orbital (LCAO) periodic approach. The lattice constant, elastic constants, Debye
temperature, and thermal expansion coefficient obtained are in good agreement with the
available experimental data and other theoretical results. It is found that at zero pressure the
elastic constants C11, C12 and C44, bulk modulus B and Debye temperature ΘD decrease …
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