期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 853, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2020.157349
关键词
Metastable carbide; Lattice parameter; Elastic property; Phase stability; First-principles
资金
- Nation Research Foundation of Korea (NRF) - Korea government (MSIT) [2020R1F1A1071104]
- National Research Foundation of Korea [2020R1F1A1071104] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
This study investigated the elastic properties and phase stability of (Ti1-xNix)C1-y metastable carbides using first-principles calculations. The results showed that increasing Ni and C vacancies generally decreased lattice parameters and elastic characteristics of carbides. The generation of C vacancies inevitably led to the formation of (Ti1-xNix)C1-y ternary metastable carbides based on thermodynamic stability.
Recently, (Ti1-xNix)C1-y ternary metastable carbides have attracted considerable attention owing to their unique material properties; however, few studies have been conducted to reveal their elastic and phase stability properties. The present investigation revealed the elastic properties and phase stability of (Ti1-xNix)C1-y metastable carbides, depending on the nickel (Ni) and carbon (C) vacancy concentrations (x and y), using first-principles calculations. The results indicated that increasing the Ni and C vacancies generally reduced lattice parameters and elastic characteristics, particularly in the directional properties of carbides, such as shear and Young's modulus. Debye temperature and Pugh's criteria indicated that the rigidity and brittleness of carbides were effectively reduced by increasing the Ni and C vacancy concentrations. The degradation of the elastic properties caused by increasing the Ni content was explained by the low affinity of Ni and C, as well as the electron filling in the high-energy antibonding states of Ti-C bonds. First-principles thermodynamic analyses demonstrated that the generation of the C vacancy inevitably led to the formation of (Ti1-xNix)C1-y ternary metastable carbides based on thermodynamic stability. The results will elucidate the investigations on Ti-based ternary metastable carbide phases. (C) 2020 Elsevier B.V. All rights reserved.
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