Computational Materials Science2022，Vol.20110.DOI:10.1016/j.commatsci.2021.110869

Phase stability and mechanical properties of carbide solid solutions with 2-5 principal metals

Vorotilo, Stepan Sidnov, Kirill Sedegov, Alexey S. Abedi, Mohammad Vorotilo, Kseniia Moskovskikh, Dmitry O.
Computational Materials Science2022，Vol.20110.DOI:10.1016/j.commatsci.2021.110869
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  • NSTL
  • Elsevier

Phase stability and mechanical properties of carbide solid solutions with 2-5 principal metals

Vorotilo, Stepan 1Sidnov, Kirill 1Sedegov, Alexey S. 1Abedi, Mohammad 1Vorotilo, Kseniia 1Moskovskikh, Dmitry O.1
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作者信息

  • 1. Natl Univ Sci & Technol MISiS
  • 折叠

Abstract

The phase stability and mechanical properties of N-metallic carbides (N = 2-5) are assessed using entropy forming ability (EFA), mixing enthalpy, and Mazhnik-Oganov ab initio model of mechanical properties. EFA quantifies configurational disorder of solid solutions and is currently used to predict the phase stability and assess the hardness of high-entropy carbides with 5 transitional metals on the metallic sublattice. In this work, we use the concept of EFA for the 13 N-metallic carbides (N = 2-5), four of which are investigated for the first time. Additionally, we propose a semi-empiric version of the Mazhnik-Oganov model and perform micro-indentation testing of the investigated compositions to verify the model's capabilities. The proposed approach allows for a fast modeling and microindentation-based screening of the most promising carbide solid solutions for more detailed characterization.

Key words

Ab initio calculation/Entropy-forming ability/Carbide/High-entropy carbide/Mechanical properties/Phase stability/SELF-DIFFUSION/SURFACE SEGREGATION/SINGLE-CRYSTALS/HARDNESS/DESIGN

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出版年

2022
Computational Materials Science

Computational Materials Science

EISCI
ISSN：0927-0256
被引量17
参考文献量60
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