Asian Journal of Research in Chemistry

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Structural, Mechanical and Thermodynamic properties of Manganese Monocarbide (MnC) in ZnS phase under High Pressure: a DFT Study


Affiliations
1 Laboratoire d’analyses Industrielles et génie des matériaux, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie., India
2 Department de Génie des procédés, Université de Souk Ahras ., India
3 Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie ., India
4 Laboratoire De Physique Des Matériaux L2PM, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie ., India
5 Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie., India
     

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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( α) 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.

Keywords

MnC, structural, mechanical, thermodynamic, properties.
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  • Structural, Mechanical and Thermodynamic properties of Manganese Monocarbide (MnC) in ZnS phase under High Pressure: a DFT Study

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Authors

Ilhem Djaghout
Laboratoire d’analyses Industrielles et génie des matériaux, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie., India
Ilhem Djaghout
Department de Génie des procédés, Université de Souk Ahras ., India
Rabah Ksouri
Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie ., India
Rafik Maizi
Laboratoire De Physique Des Matériaux L2PM, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie ., India
Abdel Ghani Boudjahem
Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie., India
Meryem Derdare
Laboratoire De Chimie Appliquée, Université 8 Mai 1945 Guelma, B.P 401, 24000 Guelma, Algérie., India

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( α) 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.

Keywords


MnC, structural, mechanical, thermodynamic, properties.

References