Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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Transactions of Nonferrous Metals Society of China

Vol. 27    No. 1    January 2017

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First-principles investigations of structural, mechanical, electronic and optical properties of U3Si2-type AlSc2Si2 under high pressure
Xu-dong ZHANG1, Feng WANG2, Wei JIANG1,2

1. School of Science, Shenyang University of Technology, Shenyang 110870, China;
2. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China

Abstract: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.


Key words: U3Si2-type AlSc2Si2; mechanical properties; electronic structure; optical properties; first-principles calculations

ISSN 1004-0609
CN 43-1238/TG

ISSN 1003-6326
CN 43-1239/TG

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