A first-principles study on the structural, mechanical, electronic and optical properties of the Cr2(AlxGe1−x)C alloys
A first-principles study on the structural, mechanical, electronic and optical properties of the Cr2(AlxGe1−x)C alloys
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DOI：
10.1016/j.jallcom.2013.08.100
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发表时间：
2014-01
影响因子：
6.2
通讯作者：
Jiao Zhao-yong;Ma Shu-hong;Huang Xiao-fen
中科院分区：
文献类型：
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作者：
Jiao Zhao-yong;Ma Shu-hong;Huang Xiao-fen
针对实验新发现的Cr2(AlxGe1−x)C (x= 0, 0.25, 0.5, 0.75, 1)合金，我们基于第一性原理计算研究了其结构、力学、电子和光学性能。得到的结构参数和畸变参数与实验结果吻合较好。结果表明，所有考虑的化合物都是弹性稳定的，并且目前的结果将 Cr2(AlxGe1−x)C (x≤0.5) 合金分类为延性合金，而 Cr2(Al0.75Ge0.25)C 和 Cr2AlC 合金分类为脆性合金。电子和光学特性表明，所有考虑的 M2AX 化合物都具有金属特性，并且它们预示着有前途的良好涂层材料。
According to the new experimentally discovered Cr2(AlxGe1−x)C (x= 0, 0.25, 0.5, 0.75, 1) alloys, we have studied the structural, mechanical, electronic and optical properties based on the first-principles calculation. Obtained structural parameters and distortion parameters are in good agreement with experimental results. It is shown that all the considered compounds are elastically stable and present results classify the Cr2(AlxGe1−x)C (x⩽ 0.5) alloys as ductile while the Cr2(Al0.75Ge0.25)C and Cr2AlC as brittle. Electronic and optical properties demonstrate that all the considered M2AX compounds have a metallic character, and they are predictive of promising good coating materials.