通过第一性原理方法计算了高压下AlSc2Si2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AlSc2Si2在高压下保持良好的力学稳定性。将AlSc2Si2和 Al3Sc的力学性能对比发现，AlSc2Si2较 Al3Sc 有更高的硬度。各向异性常数和3D 弹性模量图像表明 AlSc2Si2是各向异性材料。电子结构特性表明AlSc2Si2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。
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