A DFT study of mechanical properties of hcp rhenium

Manyali, George S.

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dc.contributor.author	Manyali, George S.
dc.date.accessioned	2022-10-11T11:15:56Z
dc.date.available	2022-10-11T11:15:56Z
dc.date.issued	2021-10-23
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dc.identifier.uri	http://erepository.kafuco.ac.ke/123456789/139
dc.description.abstract	In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange correlation potential together with a spin-orbit coupling. The computed lattice constant was found to be in agreement with the available experimental and theoretical results. The elastic constants were also calculated and used to determine mechanical properties like Young’s modulus (Y), the shear modulus (G), Poisson’s ratio (n) and Vicker’s hardness. From thermodynamic investigations, the heat capacity and entropy were also predicted. Although the predicted bulk modulus of Re is comparable to that of diamond, the Vickers hardness was found to be five times less than that of a diamond. Hence, Re is typical solid with high bulk modulus but low Vicker’s hardness	en_US
dc.description.sponsorship	Work was supported by African Laser Centre Research Grant No. LHIN500 Task ALC-R005. Computational resources were provided by CHPC, South Africa	en_US
dc.language.iso	en	en_US
dc.subject	Elastic constants, Vickers hardness, bulk modulus, rhenium	en_US
dc.title	A DFT study of mechanical properties of hcp rhenium	en_US
dc.type	Article	en_US