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(W 1‐x ,M x )C carbides with desired combinations of compatible density and properties – A first‐principles study
Author(s) -
Liu Ruiliang,
Zhang Dong,
Tang Yunqing,
Tang Xinhu,
Humphries Edward,
Li Dongyang
Publication year - 2021
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.17828
Subject(s) - hardfacing , materials science , carbide , tungsten , tungsten carbide , thermal conductivity , transition metal , composite material , metallurgy , chemistry , biochemistry , catalysis
Tungsten monocarbide (WC) is one of the highly valuable hard materials for industry, widely used as reinforcement in hardfacing overlays, thermal spray coatings, composites, and various alloys. However, its large density leads to the inhomogeneous distribution of WC particles in the metal‐matrix hardfacing overlays. It is highly wished to have appropriate reinforcing phases with an optimal combination of high strength, compatible density, and physical properties. In this study, we tailored WC by partially substituting W with 3d and 4d transition metals through first‐principles calculations. It is demonstrated that WC can be tailored by element‐substitution with desired properties. Identified stable ( W 1 ‐ x , M x ) C carbides possess lowered density and mechanical properties that are comparable to those of WC. Physical properties, for example, the Debye temperature, Grüneisen parameter, and thermal conductivity, of the tailored carbides are also studied for widened applications. Efforts are made to generate comprehensive information on metal‐substituted ( W 1 ‐ x , M x ) C with elucidated underlying mechanisms through analyzing the corresponding electronic characteristics.