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- W2954902226 abstract "(Co, Cr)23C6 type carbide is a typical metallic compound in many cobalt bearing alloys, and it acts as the strengthening phase in the form of bulk eutectic carbides or precipitated carbides. In this work, first-principles calculations were carried out to investigate the electronic structure, phase stability, mechanical and magnetic properties of (Co, Cr)23C6 with different cobalt occupation. Some of the calculated values are compared with previous studies and, they are found to be in a good agreement. The method considering curvature radius is firstly used to describe the degree of anisotropy. The hardness calculated through elastic constants presents an approximate downtrend with the cobalt concentration. Analysis of the density of states (DOS), overlapped population and electron density maps, indicates that the bonds in (Co, Cr)23C6 are the mixture of covalent, ionic and metallic bonds, the interactions of d-d orbits between metallic atoms contribute most to the hybridization mode. According to the population analysis, the reduction in hardness can attribute to the increase of metallicity and iconicity of the interacted metallic atoms. In addition, the formation of a large quantity of antibonding also plays a negative role in intrinsic hardness of (Co, Cr)23C6 when massive substitution of cobalt atom." @default.
- W2954902226 created "2019-07-12" @default.
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- W2954902226 date "2019-10-01" @default.
- W2954902226 modified "2023-10-14" @default.
- W2954902226 title "Effects of Co dopant on the mechanical and magnetic properties of Cr23C6 by using first principles calculation" @default.
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- W2954902226 doi "https://doi.org/10.1016/j.jallcom.2019.07.025" @default.
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