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Insight view of mechanical, electronic and thermodynamic properties of the novel intermetallic REPt$_4$In$_4$ (RE $=$ Eu, Gd, Tb, Dy, Ho) compounds via ab initio calculations
M Z BOUAYED A YAKOUBI R AHMED H KHACHAI R KHENATA S H NAQIB M M OBEID H R JAPPOR S J EDREES S BIN OMRAN XIAOTIAN WANG
Volume 43 Published: 21 May 2020 Article ID 0128
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https://www.ias.ac.in/article/fulltext/boms/043/0128 -
Keywords
Rare-earth intermetallics ;crystal structure ;elastic and mechanical properties ;DFT ;thermal properties. -
Abstract
In this study, the full potential linearized augmented plane wave method with the GGA approximation was employed to study the structural, elastic, electronic and thermal properties of the novel intermetallic REPt$_4$In$_4$ (RE$=$Eu,Gd, Tb, Dy, Ho) compounds. Our findings demonstrate that the equilibrium lattice parameters are in good agreement with the available experimental measurements. The elastic constants ($C_{\rm ij}$) were also calculated to understand the mechanical properties and structural stability of the compounds. Furthermore, the density of states and the charge density distributionsof the compounds were calculated to understand the nature of the bonding in the material. Our analysis of the calculated values of the Poisson’s ratio and the $B/G$ ratio shows their ductile structure. Additionally, the temperature-dependent thermodynamic parameters are computed by the quasi-harmonic Debye model in the range of 0–600 K, where the primitive cell volume and thermal expansion coefficients have been obtained successfully. Consequently, this study on the structural, elastic, bonding and thermal properties of REPt$_4$In$_4$ intermetallic compounds demonstrate that these compounds can be used as potential candidates in the domain of energy storage and electronic devices.
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Author Affiliations
M Z BOUAYED1 A YAKOUBI1 R AHMED2 3 H KHACHAI1 R KHENATA4 S H NAQIB5 M M OBEID6 H R JAPPOR7 S J EDREES6 S BIN OMRAN8 XIAOTIAN WANG9
- Laboratoire d’Étude des Matériaux et Instrumentations Optiques (LEMIO), Université DjillaliLiabès de Sidi Bel Abbès, 22000 Sidi Bel Abbès, Algeria
- Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310 Skudai, Johor, Malaysia
- Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan
- Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara, Algeria
- Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh
- Department of Ceramics, College of Materials Engineering, University of Babylon, Hilla 51002, Iraq
- Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla 51002, Iraq
- Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
- School of Physical Science and Technology, Southwest University, Chongqing 400715, People’s Republic of China
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Dates
- Published
- 21 May 2020
- Manuscript received
- 3 October 2019
- Accepted
- 19 December 2019
- Final version published online
- 21 May 2020
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Bulletin of Materials Science
Volume 46, 2023
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
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