Author(s):
Ilhem Djaghout, Rabah Ksouri, Rafik Maizi, Abdel Ghani Boudjahem, Meryem Derdare
Email(s):
ksourira@hotmail.com
DOI:
10.52711/0974-4150.2022.00074 
Address:
Ilhem Djaghout1,2, Rabah Ksouri3, Rafik Maizi4, Abdel Ghani Boudjahem5, Meryem Derdare6
1Laboratoire d’analyses Industrielles et génie des matériaux, Université 8 Mai 1945 Guelma,B.P 401, 24000 Guelma, Algérie.
2Department de Génie des procédés, Université de Souk Ahras.
3Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie.
4Laboratoire De Physique Des Matériaux L2PM, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie.
5Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie.
6Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie.
*Corresponding Author
Published In:
Volume - 15,
Issue - 6,
Year - 2022
ABSTRACT:
The structural, elastic and thermodynamic properties of the manganese monocarbide in ZnS (B3) phase were investigated using the DFT calculation with the PBE functional. The ground state properties of this materials such as lattice constant, bulk modulus, pressure derivatives of bulk modulus and Young’s modulus are calculated and the obtained results show a good agreement with the experimental data. Moreover, the estimated values of elastic constants indicate that the studied material is found to be mechanically stable. The results show also that the heat capacity of this materials as a function of the temperature is close to the Dulong-Petit limit (49.6 J/mol.K)at higher temperatures. The thermal expansion( a) and Debye parameter were also calculated at the different temperatures. The pressure effects on the above parameters were computed and their values are compared with the experimental results.
Cite this article:
Ilhem Djaghout, Rabah Ksouri, Rafik Maizi, Abdel Ghani Boudjahem, Meryem Derdare. Structural, Mechanical and Thermodynamic properties of Manganese Monocarbide (MnC) in ZnS phase under High Pressure: a DFT Study. Asian Journal of Research in Chemistry. 2022; 15(6):422-8. doi: 10.52711/0974-4150.2022.00074
Cite(Electronic):
Ilhem Djaghout, Rabah Ksouri, Rafik Maizi, Abdel Ghani Boudjahem, Meryem Derdare. Structural, Mechanical and Thermodynamic properties of Manganese Monocarbide (MnC) in ZnS phase under High Pressure: a DFT Study. Asian Journal of Research in Chemistry. 2022; 15(6):422-8. doi: 10.52711/0974-4150.2022.00074 Available on: https://www.ajrconline.org/AbstractView.aspx?PID=2022-15-6-6
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