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The thermodynamic stability and mechanical properties of TiC x N1−x (0 ⩽ x ⩽ 1) compounds by cluster expansion method and first-principles calculations
Journal of Physics: Condensed Matter ( IF 2.7 ) Pub Date : 2021-03-08 , DOI: 10.1088/1361-648x/abdf93
Yijie Chen 1, 2 , Canhui Xu 2 , Shuanglin Hu 2 , Xiaojun Zhao 1 , Lairong Xiao 1 , Zhenyang Cai 1
Affiliation  

The thermodynamic stability and mechanical properties of titanium carbonitrides TiC x N1−x (0 ⩽ x ⩽ 1) are investigated by a combination of the universal cluster expansion method and the first-principles calculations. By considering the ordering of the N/C distributions on the anion sublattice sites of TiC x N1−x , a binary diagram of the heat of formation is constructed, and seven kinds of ground-state structures are predicted in the whole range of 0 ⩽ x ⩽ 1. These predicted ground-state TiC x N1−x structures are further proved to be dynamically and mechanically stable by examining their phonon dispersion spectra and elastic constants. Further studies indicate that the mechanical and thermodynamic properties of the ternary TiC x N1−x structures are generally better than those of the binary TiC or TiN, while the differences within the ternary systems are insignificant. The possible origin of the enhancement of the mechanical and thermodynamic properties of the predicted ground-state TiC x N1−x are discussed together with the electronic structures.



中文翻译:

TiC x N1−x (0 ⩽ x ⩽ 1) 化合物的热力学稳定性和力学性能通过簇展开法和第一性原理计算

结合通用簇展开法和第一性原理计算研究了碳氮化钛TiC x N 1− x (0 ⩽ x ⩽ 1)的热力学稳定性和力学性能。通过考虑TiC x N 1− x阴离子亚晶格位点N/C分布的有序性,构建了生成热的二元图,预测了0范围内的7种基态结构⩽ x ⩽ 1. 这些预测的基态 TiC x N 1− x 通过检查它们的声子色散光谱和弹性常数,进一步证明结构是动态和机械稳定的。进一步的研究表明,三元 TiC x N 1- x结构的机械和热力学性能通常优于二元 TiC 或 TiN,而三元体系内的差异并不显着。与电子结构一起讨论了预测的基态 TiC x N 1- x的机械和热力学性质增强的可能原因。

更新日期:2021-03-08
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