First-principles study of ceramic material (Ti1-xNbx)2AlC compounds and its compressive behavior under pressure up to 55 GPa
First-principles study of ceramic material (Ti1-xNbx)2AlC compounds and its compressive behavior under pressure up to 55 GPa
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陶瓷材料(Ti1-xNbx)2AlC化合物的第一性原理研究及其在高达55 GPa压力下的压缩行为
DOI：
10.1016/j.jallcom.2013.12.233
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发表时间：
2014-04-05
影响因子：
6.2
通讯作者：
Huang Xiao-Fen
中科院分区：
文献类型：
--
作者：
Ma Shu-Hong;Jiao Zhao-Yong;Huang Xiao-Fen
采用第一性原理计算方法研究了（Ti 1-xNbx）（2）AlC（x = 0，0.25，0.5，0.75，1.0）化合物的结构、弹性、力学、电子性质及其在55 GPa压力下的压缩行为。计算得到的结构参数与实验结果吻合较好，所有（Ti（1-x）Nbx）（2）AlC化合物在0-55 GPa压力下都是弹性稳定的，属于脆性材料。同时，我们的研究提供了所有考虑的（Ti_（1-x）Nb_x）（2）AlC化合物的金属特性，并预测它们是有前途的良好涂层材料。此外，体积模量的显着增加（25.8%）的Nb浓度从0到1.0的变化被发现，并分析了原因。皇冠版权所有（C）2014由爱思唯尔B. V.出版保留所有权利。
The structural, elastic, mechanical, electronic properties and its compressive behavior up to 55 GPa are studied for the (Ti1-xNbx)(2)AlC (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 (Ti(1-x)Nbx)(2)AlC 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-xNbx)(2)AlC 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. Crown Copyright (C) 2014 Published by Elsevier B.V. All rights reserved.