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  4. 高压下U3Si2型AlSc2Si2金属间化合物的结构、力学、电子结构和光学特性的第一性原理计算

中国有色金属学报(英文版), 2017, 27(1): 148-156. doi: 10.1016/S1003-6326(17)60017-7

高压下U3Si2型AlSc2Si2金属间化合物的结构、力学、电子结构和光学特性的第一性原理计算

张旭东 1, , 王峰 2, , 姜伟 3,

1.沈阳工业大学 理学院,沈阳,110870

2.沈阳工业大学 材料科学与工程学院,沈阳,110870

3.沈阳工业大学 理学院，沈阳 110870; 沈阳工业大学 材料科学与工程学院，沈阳110870

基金项目:   Projects (L2014051, LT2014004) supported by the Program forScientificTechnologyPlan of the Educational Department of Liaoning Province, China  

关键词： U3Si2型AlSc2Si2 , 力学性能 , 电子结构 , 光学性质 , 第一性原理计算

First-principles investigations of structural, mechanical, electronic and optical properties of U3Si2-type AlSc2Si2under high pressure

Keywords： U3Si2-type AlSc2Si2 , mechanical properties , electronic structure , optical properties , first-principles calculations

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。

The structural, elastic, electronic and optical properties for U3Si2-type AlSc2Si2 compound under pressure were systematically investigated by using the first-principles calculations. The values of elastic constants and elastic moduli indicatethat AlSc2Si2 keeps mechanical stability under high pressure.The mechanical properties of AlSc2Si2 are compared withthose ofAl3Sc. The results indicate that AlSc2Si2 is harder than Al3Sc.Anisotropic constantAUand 3D curved surface ofelasticmoduli predict that AlSc2Si2is obviously anisotropic under pressure. The electronic structure of AlSc2Si2 exhibits metallic character and the metallicity decreases with the elevated pressure.In addition, optical properties as a function of pressurewerecalculated and analyzed.The present work provides theoretical support for further experimental work and industrial applications.

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