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Metals 2017, 7(8), 317; doi:10.3390/met7080317

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

1
School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
2
State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, No. 800 Dongchuan Road, Shanghai 200240, China
*
Authors to whom correspondence should be addressed.
Received: 12 July 2017 / Revised: 9 August 2017 / Accepted: 10 August 2017 / Published: 18 August 2017
(This article belongs to the Special Issue First-Principles Approaches to Metals, Alloys, and Metallic Compounds)
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Abstract

The structural, electronic and elastic properties of B2 structure Hafnium compounds were investigated by means of first-principles calculations based on the density functional theory within generalized gradient approximation (GGA) and local density approximation (LDA) methods. Both GGA and LDA methods can make acceptable optimized lattice parameters in comparison with experimental parameters. Therefore, both GGA and LDA methods are used to predict the electronic and elastic properties of B2 HfX (X = Os, Ir and Pt) compounds. Initially, the calculated formation enthalpies have confirmed the order of thermodynamic stability as HfPt > HfIr > HfOs. Secondly, the electronic structures are analyzed to explain the bonding characters and stabilities in these compounds. Furthermore, the calculated elastic properties and elastic anisotropic behaviors are ordered and analyzed in these compounds. The calculated bulk moduli are in the reduced order of HfOs > HfIr > HfPt, which has exhibited the linear relationship with electron densities. Finally, the anisotropy of acoustic velocities, Debye temperatures and thermal conductivities are obtained and discussed. View Full-Text
Keywords: Hf-based intermetallics; elastic properties; density functional theory; first-principles calculations Hf-based intermetallics; elastic properties; density functional theory; first-principles calculations
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Li, X.; Xia, C.; Wang, M.; Wu, Y.; Chen, D. First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds. Metals 2017, 7, 317.

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