First-principles investigations of structural, mechanical, electronic and optical properties of U₃Si₂-type AlSc₂Si₂ under high pressure

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• 作者：Xu-dong ZHANG^a ; ^{sutxyz@163.com} ; Feng WANG^b ; Wei JIANG^a ; ^b
• 关键词：U3Si2-type AlSc2Si2 ; mechanical properties ; electronic structure ; optical properties ; first-principles calculations
• 刊名：Transactions of Nonferrous Metals Society of China
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：27
• 期：1
• 页码：148-156
• 全文大小：2921 K
• 卷排序：27

文摘

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 indicate that AlSc2Si2 keeps mechanical stability under high pressure. The mechanical properties of AlSc2Si2 are compared with those of Al3Sc. The results indicate that AlSc2Si2 is harder than Al3Sc. Anisotropic constant AU and 3D curved surface of elastic moduli predict that AlSc2Si2 is 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 pressure were calculated and analyzed. The present work provides theoretical support for further experimental work and industrial applications.