First-principles study of ceramic material (Ti_{1鈭?/sub>xNbx)2AlC compounds and its compressive behavior under pressure up to 55 GPa}

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• 作者：Ma Shu-Hong ; Jiao Zhao-Yong ; Huang Xiao-Fen
• 关键词：Ceramic material ; (Ti1&minus ; xNbx)2AlC compounds ; Elastic and mechanical properties ; First-principles calculation
• 刊名：Journal of Alloys and Compounds
• 出版年：5 April, 2014
• 年：2014
• 卷：591
• 期：Complete
• 页码：110-116
• 全文大小：1666 K

文摘

The structural, elastic, mechanical, electronic properties and its compressive behavior up to 55 GPa are studied for the (Ti_{1鈭?/sub>xNbx)2AlC (x = 0, 0.25, 0.5, 0.75, 1.0) compounds using the first-principles calculation. Calculated structural parameters are in good agreement with experimental results, and all the considered (Ti1鈭?/sub>xNbx)2AlC compounds are predicted to be elastically stable under 0-55 GPa pressure and are classified as brittle materials. Meanwhile, our study provides a metallic character of all the considered (Ti1鈭?/sub>xNbx)2AlC compounds, and predicts them as promising good coating materials. Moreover, a significant increase (25.8%) in the bulk modulus is found with the Nb concentration changing from 0 to 1.0, and the reason is analyzed.}