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Theoretical studies for stability, mechanical properties, electronic properties and Debye temperature of novel Cr.sub.2C structures

Journal of materials science, 2022-10, Vol.57 (40), p.18969 [Peer Reviewed Journal]

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Title:
Theoretical studies for stability, mechanical properties, electronic properties and Debye temperature of novel Cr.sub.2C structures
Author: Cao, Qianying ; Liu, Shaocun ; Li, Dongxu
Subjects: Analysis ; Hardness ; Mechanical properties
Is Part Of: Journal of materials science, 2022-10, Vol.57 (40), p.18969
Description: The stabilities, mechanical and electronic properties and Debye temperature of three novel Cr.sub.2C 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 Cr.sub.2C is 26.30 GPa at ambient pressure, better than the known Cr.sub.2C 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 Cr.sub.2C, 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.
Publisher: Springer
Language: English
Identifier: ISSN: 0022-2461
EISSN: 1573-4803
DOI: 10.1007/s10853-022-07802-8
Source: ProQuest Central

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