First principles study of structural, electronic and elastic properties of cubic and orthorhombic RhSi

Niranjan, Manish K (2012) First principles study of structural, electronic and elastic properties of cubic and orthorhombic RhSi. Intermetallics, 26. pp. 150-156. ISSN 0966-9795

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Abstract

Metal silicides are of great interest due to their numerous applications and interesting properties. Here we present a comprehensive theoretical study of structural, electronic and elastic properties of orthorhombic and cubic phases of rhodium silicide (RhSi) within the framework of density functional theory. The calculated lattice constants and internal in-plane atomic parameters are in good agreement with reported experimental values. The average elastic moduli of polycrystalline aggregates and the Debye temperature are obtained from calculated values of the single crystal elastic constants. The calculated directional dependent bulk and the Young's moduli of orthorhombic RhSi along b axis are found to be significantly smaller than those along a and c axes. Our results suggest strong elastic anisotropy in RhSi

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IITH Creators:	IITH Creators ORCiD Niranjan, Manish K UNSPECIFIED
Item Type:	Article
Additional Information:	The author thanks IIT Hyderabad for the seed grant support.
Uncontrolled Keywords:	A. Silicide; B. Anisotropy; B. Elastic properties; B. Electronic structure of metals and alloys; E. Ab-initio calculations
Subjects:	Physics
Divisions:	Department of Physics
Depositing User:	Team Library
Date Deposited:	13 Nov 2014 04:25
Last Modified:	10 Nov 2017 05:39
URI:	http://raiithold.iith.ac.in/id/eprint/750
Publisher URL:	https://doi.org/10.1016/j.intermet.2012.03.049
OA policy:	http://www.sherpa.ac.uk/romeo/issn/0966-9795/
Related URLs:	Google Scholar

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