三元层状陶瓷M-Al-N(M=Ti,Zr,Hf)的结构及力学性质的第一性原理模拟

doi:10.19596/j.cnki.1001-246x.8108

摘要/Abstract

摘要： 基于第一性原理方法，探索M-Al-N（M=Ti，Zr，Hf）结构的稳定性，计算其力学性质.计算M-Al-N化合物的能量，发现除实验已知的结构Ti₂AlN和Ti₄AlN₃、Zr₂AlN、Hf₂AlN外，还存在两种新的热力学稳定结构Zr₄AlN₃、Hf₄AlN₃.弹性常数和声子谱的计算，表明这两个结构是力学稳定和晶格动力学稳定的.计算M₂AlN和M₄AlN₃的力学性质，发现它们具有高的体模量、剪切模量、弹性模量、维氏硬度等；分析其力学性质随组分比例、组成元素的变化规律，为该类材料的选择和应用提供理论依据.最后计算M₂AlN和M₄AlN₃的电子态密度和分态密度、电子密度分布、Mulliken群分析等.

关键词: M-Al-N (M=Ti, Zr, Hf), 第一性原理, 晶体结构, 力学性能

Abstract: Based on first-principles method, structural stability of M-Al-N (M=Ti, Zr, Hf) was investigated and mechanical properties were calculated. Firstly, enthalpies of M-Al-N compounds were calculated, and M₂AlN and M₄AlN₃ were found to be thermodynamically stable. Except for experimental structures Ti₂AlN, Ti₄AlN₃, Zr₂AlN and Hf₂AlN, two stable structures Zr₄AlN₃ and Hf₄AlN₃ were found. Mechanically and dynamically stable were verified by calculation of elastic constants and phonon spectrum. Mechanical properties of M₂AlN and M₄AlN₃ were calculated. It was found that they had high bulk modulus, shear modulus, elastic modulus, Vickers hardness and brittleness. Variation of mechanical properties of M-Al-N compounds with composition was analyzed, which provided theoretical basis for selection and application of this kind of materials. At last, electron density of states and partial DOS, electron density, Mulliken population analysis of M-Al-N (M=Ti, Zr, Hf) compounds were calculated.

Key words: M-Al-N (M=Ti, Zr, Hf), first-principles method, crystal structure, mechanical properties

中图分类号:

O641
O733

彭军辉. 三元层状陶瓷M-Al-N(M=Ti,Zr,Hf)的结构及力学性质的第一性原理模拟[J]. 计算物理, 2020, 37(5): 603-611.

PENG Junhui. First-principles Study on Structures and Mechanical Properties of Ternary Layered Ceramics M-Al-N (M=Ti, Zr, Hf)[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(5): 603-611.

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