First-principles study of the structural, electronic and elastic properties of W₅Si₃

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• 作者：Xiaoma Tao ; Philippe Jund ; Catherine Colinet ; Jean-Claude Té ; denac
• 关键词：A. Silicides ; B. Elastic properties ; B. Electronic structure of metals and alloys ; B. Thermal properties ; E. Ab initio calculations
• 刊名：Intermetallics
• 出版年：2010
• 出版时间：April 2010
• 年：2010
• 卷：18
• 期：4
• 页码：688-693
• 全文大小：1338 K

文摘

We present a study of the structural, electronic, and elastic properties of the W₅Si₃ compound by using density-functional theory. The lattice constants, formation enthalpies, elastic constants and elastic moduli of W₅Si₃ have been calculated and compared to the available experimental values: the calculated lattice constants and formation enthalpy are in good agreement with the experimental data. Concerning the mechanical behavior, the high B/G ratio indicates that W₅Si₃ compounds are prone to ductile behavior. The total and partial density of states as well as the bonding charge densities in the (001) and (100) planes have been determined in order to get some insight on the bonding mechanism in W₅Si₃. Finally, using the Debye model, the Debye temperature, heat capacity, and thermal expansion have also been calculated and are in agreement with experimental results.