Asian Journal of Research in Chemistry

Ilhem Djaghout ¹, Ilhem Djaghout ², Rabah Ksouri ³, Rafik Maizi ⁴, Abdel Ghani Boudjahem ⁵, Meryem Derdare ⁵

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

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.

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