材料科学
亚稳态
碳化物
结构稳定性
机械加工
相变
过渡金属
晶体结构
热稳定性
Crystal(编程语言)
分子动力学
晶体结构预测
相(物质)
热力学
结晶学
复合材料
化学工程
冶金
计算化学
化学
结构工程
计算机科学
工程类
物理
催化作用
有机化学
生物化学
程序设计语言
作者
Yongliang Guo,Juncai Chen,Changying Wang,Wei Song,Junhong Wei,Zhaoyong Jiao,Xuezhi Ke
出处
期刊:Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
[Wiley]
日期:2022-11-08
卷期号:78 (6): 848-856
标识
DOI:10.1107/s205252062200991x
摘要
Transition metal carbides have attracted considerable attention and are widely used in machining tools, hard coatings and aerospace components, owing to their excellent mechanical and thermal properties. The Zr–C system is a typical refractory and hard transition-metal carbide, and its structural integrity and stability under extreme conditions are critical for practical applications. Here, a computational study focusing on the structural stability and crystal evolution pattern of Zr 2 C under ambient and high-pressure conditions was performed using a particle-swarm optimization algorithm, in combination with first-principles calculations. The calculations identified seven viable stable or metastable crystalline phases of Zr 2 C, exhibiting Fd 3 m , R 3 m , Cmcm , Cmca , Pbcn , Pnma and I 4/ mcm symmetries; further, a series of structural phase transitions were determined as the pressure increased: Fd 3 m → R 3 m → Cmcm → Cmca . In addition, the mechanical and dynamical stabilities of these phases were verified, and their structural properties were investigated. Overall, this work reveals valuable information concerning the structural, mechanical and electronic properties of Zr 2 C, providing key insights into the mechanisms underlying its crystal evolution behavior.
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