A DFT insight into the mechanical, electronic and thermodynamic properties of (TiZrHf)C medium-entropy carbide ceramic

Chengchen Jin,Kai Xiong,Lei Guo,Zepeng Sun,Wei Li,Shunmeng Zhang,Yingwu Wang,Yong Mao

Results in Physics（2022）

引用 16|浏览4

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摘要

•First time, medium-entropy carbide ceramic (TiZrHf)C are studied by DFT calculations.•First time, local lattice distortion is identified and evaluated for (TiZrHf)C.•(TiZrHf)C shows excellent mechanical stability and thermal stability.•This work provides a new thought to design new multicomponent ceramics.

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关键词

Medium-entropy carbide ceramics,Transition-metal carbides,Elastic constants,Thermodynamic,First-principles

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