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通过第一性原理方法计算了高压下AlSc_2Si_2金属间化学物的结构、力学、电子和光学特性。计算的弹性常数及模量表明AlSc_2Si_2在高压下保持良好的力学稳定性。将AlSc_2Si_2和Al3Sc的力学性能对比发现,AlSc_2Si_2较Al3Sc有更高的硬度。各向异性常数和3D弹性模量图像表明AlSc_2Si_2是各向异性材料。电子结构特性表明AlSc_2Si_2具有金属的性质并且这种性质随着压力的升高而减弱。同时计算和分析了其光学性质与压强的关系。这些计算结果为进一步的实验工作提供了理论支持。
The structure, mechanical, electronic and optical properties of AlSc_2Si_2 intermetallic compounds under high pressure were calculated by the first-principles method. The calculated elastic constants and moduli indicate that AlSc_2Si_2 maintains good mechanical stability under high pressure. Comparing the mechanical properties of AlSc_2Si_2 with Al3Sc, AlSc_2Si_2 has higher hardness than Al_3Sc. Anisotropy constants and 3D elastic modulus images indicate that AlSc_2Si_2 is an anisotropic material. The electronic structural properties indicate that AlSc_2Si_2 has the property of metal and this property weakened with increasing pressure. At the same time, the relationship between the optical properties and pressure was calculated and analyzed. These results provide theoretical support for further experimental work.