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Title | Structural, Elastic and Thermodynamic Properties of ScP Compound: DFT Study |
Authors |
Benamrani, A.
Daoud, S. Saini, P.K. |
ORCID | |
Keywords |
ScP material phase transition elastic constant hardness thermodynamic properties |
Type | Article |
Date of Issue | 2021 |
URI | https://essuir.sumdu.edu.ua/handle/123456789/82581 |
Publisher | Sumy State University |
License | In Copyright |
Citation | A. Benamrani, S. Daoud, P.K. Saini, J. Nano- Electron. Phys. 13 No 1, 01008 (2021). DOI: https://doi.org/10.21272/jnep.13(1).01008 |
Abstract |
The present work aims to investigate the structural parameters, elastic constants and thermodynamic
properties of scandium mono-phosphide (ScP) binary compound. We employed the Quantum Espresso code
with the projected augmented wave (PAW) pseudopotentials approach in the framework of the density
functional theory (DFT). Firstly, we report the ground state parameters of both NaCl-type (B1) and CsCltype (B2) phases. Generally, our obtained data agree well with other results of the literature. Our calculated value (5.205 Å) of a0 for B1 phase deviates from the experimental result (5.312 Å) by around 2 %.
The structural phase transition from B1 to B2 phase under pressure was determined. Our calculation
shows that ScP transforms from B1 to B2 phase at a pressure of 108 GPa, with a volume collapse of 4.3 %.
Secondly, we calculate the elastic stiffness constants, elastic moduli, anisotropy factor, Poisson's ratio,
Vickers hardness, fracture toughness, acoustic wave speeds, Debye temperature and melting point of the
most stable phase (B1). Our data of the elastic constants are also in good agreement with other theoretical
results of the literature. The Vickers hardness HV of ScP compound was found equal to 12.7 GPa, while the
Debye temperature θD was found at around 551.8 (522.1) K. Moreover, some interesting thermodynamic
properties, especially the energy, free energy, entropy and constant volume heat capacity as a function of
temperature were also reported and discussed. |
Appears in Collections: |
Журнал нано- та електронної фізики (Journal of nano- and electronic physics) |
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File | Size | Format | Downloads |
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Benamrani_jnep_1_2021.pdf | 431.84 kB | Adobe PDF | 437870613 |
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