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Journal of Materials Science

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12-10-2022 | Electronic materials

Theoretical studies for stability, mechanical properties, electronic properties and Debye temperature of novel Cr₂C structures

Authors: Qianying Cao, Shaocun Liu, Dongxu Li

Published in: Journal of Materials Science | Issue 40/2022

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Abstract

The stabilities, mechanical and electronic properties and Debye temperature of three novel Cr₂C structures (Pnnm, Amm2 and P-31m space groups) are investigated and discussed in this paper. All of them are thermodynamically, mechanically and dynamically stable. Notably, the hardness of Amm2 Cr₂C is 26.30 GPa at ambient pressure, better than the known Cr₂C structures. Based on the results of the density of state and Mulliken overlap population simulation, there is strong covalent-ionic Cr-C bonding interaction in Amm2 Cr₂C, which is also revealed by the analysis of Debye temperature. Furthermore, the relative enthalpy as functional of pressure of all structures were calculated to understand their stabilities under high pressure. Overall, the predicted stable structures will provide more options to facility the synthesis and application of transition metal carbides.

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Title: Theoretical studies for stability, mechanical properties, electronic properties and Debye temperature of novel Cr2C structures
Authors: Qianying Cao
Shaocun Liu
Dongxu Li
Publication date: 12-10-2022
Publisher: Springer US
Published in: Journal of Materials Science / Issue 40/2022
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-022-07802-8

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