The Structural Stability and Mechanical Properties of Cu2MnAl and Cu2MnIn Under Pressure: First-Principles Study
The Structural Stability and Mechanical Properties of Cu2MnAl and Cu2MnIn Under Pressure: First-Principles Study
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Cu2MnAl 和 Cu2MnIn 压力下的结构稳定性和力学性能：第一性原理研究
DOI：
10.1007/s11664-018-6163-3
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发表时间：
2018
影响因子：
2.1
通讯作者：
Wen YF
中科院分区：
文献类型：
--
作者：
Liu Lili;Liu Lili;Zeng Xianshi;Gou Qingdong;Ye Yuanxiu;Wen Yufeng;Zeng Xianshi;Wen Yufeng;Ou Ping;Ou Ping;Wen YF;Wen YF
The full set of the independent second- and third-order elastic constants ofandHeusler compounds have been obtained from the strain energy of the lattice by the first-principles calculations in combination with the homogeneous deformation theory. The ground-state lattice parameters and second-order elastic constants are found to be consistent with the available theoretical and experimental results. Among all the negative third-order elastic constants, the longitudinal modeshave larger values than their shear modes, showing that the contribution to lattice vibrations from the longitudinal modes is greater. The ductility, elastic anisotropy, melting point and Debye temperature of the two compounds under different pressures are investigated for the first time, and increase with increasing the pressure.
