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Phase stability and mechanical properties of carbide solid solutions with 2–5 principal metals
Computational Materials Science ( IF 3.1 ) Pub Date : 2021-09-22 , DOI: 10.1016/j.commatsci.2021.110869
Stepan Vorotilo 1 , Kirill Sidnov 1 , Alexey S. Sedegov 1 , Mohammad Abedi 1 , Kseniia Vorotilo 1 , Dmitry O. Moskovskikh 1
Affiliation  

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.



中文翻译:

含 2-5 种主要金属的碳化物固溶体的相稳定性和机械性能

N-金属碳化物 (N = 2-5) 的相稳定性和机械性能使用熵形成能力 (EFA)、混合焓和机械性能的 Mzhnik-Oganov 从头算模型进行评估。EFA 量化固溶体的构型无序,目前用于预测相稳定性和评估金属亚晶格上具有 5 种过渡金属的高熵碳化物的硬度。在这项工作中,我们对 13 种 N 金属碳化物(N = 2-5)使用 EFA 的概念,其中四种是首次研究。此外,我们提出了 Mzhnik-Oganov 模型的半经验版本,并对所研究的成分进行微压痕测试,以验证模型的功能。

更新日期:2021-09-23
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