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中文摘要：
通过第一性原理计算研究了六方晶系和正交晶系的Cr7C3的晶格参数、稳定性、力学性质及声速各向异性。化合物的结合能与形成焓的结果表明这些化合物都是热力学稳定结构。这些化合物的弹性常数与机械模量分别是根据应力-应变方法及Voigt-Reuss-Hill近似得到的。此外,还对六方Cr7C3与正交Cr7C3的声速各向异性及力学各向异性进行了探讨。
英文摘要：
The lattice parameters, the stability, mechanical properties and the anisotropic sound velocity of hexagonal and ortho- rhombic Cr7C3 were investigated using first-principles calculations. The results of the cohesive energy and the formation enthalpy of these compounds indicate that they have thermodynamically stable structures. The elastic constants and the mechanical moduli of these compounds were estimated using the stress-strain method and Voigt-Reuss-Hill approximation, respectively. Moreover, the anisotropic properties of sound velocities and mechanical anisotropies of Hexa-Cr7C3 and ortho-Cr7C3 were explored.
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