First-principles Study of Vickers Hardness and Thermodynamic Properties of Ti<sub>3</sub>SnC<sub>2</sub> Polymorphs

Authors

  • M. A. Rayhan Department of Physics, Rajshahi University, Rajshahi-6205, Bangladesh
  • M. A. Ali Department of Physics, Chittagong University of Engineering & Technology (CUET), Chittagong-4349, Bangladesh.
  • S. H. Naqib Department of Physics, Rajshahi University, Rajshahi-6205, Bangladesh
  • A. K. M. A. Islam International Islamic University Chittagong, 154/A College Road, Chittagong, Bangladesh

DOI:

https://doi.org/10.3329/jsr.v7i3.23182

Keywords:

First-principles, Vickers hardness, Thermodynamic properties, Polymorphs.

Abstract

We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic and metallic types. The strong covalent bonding is mainly responsible for high Vickers hardness of Ti3SnC2 polymorphs. Thermodynamic properties are studied using the quasi-harmonic Debye model. The variation of bulk modulus, thermal expansion coefficient, specific heats, and Debye temperature with applied pressure (P) and temperature (T) are investigated systematically within the ranges of 0 - 50 GPa and 0 - 1000 K. The calculated results have been compared with available experimental and theoretical data.

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Author Biographies

M. A. Rayhan, Department of Physics, Rajshahi University, Rajshahi-6205, Bangladesh

Department of Physics, MS student.

M. A. Ali, Department of Physics, Chittagong University of Engineering & Technology (CUET), Chittagong-4349, Bangladesh.

Department of Physics, Lecturer

S. H. Naqib, Department of Physics, Rajshahi University, Rajshahi-6205, Bangladesh

Department of Physics, Professor

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Published

2015-09-01

How to Cite

Rayhan, M. A., Ali, M. A., Naqib, S. H., & Islam, A. K. M. A. (2015). First-principles Study of Vickers Hardness and Thermodynamic Properties of Ti<sub>3</sub>SnC<sub>2</sub> Polymorphs. Journal of Scientific Research, 7(3), 53–64. https://doi.org/10.3329/jsr.v7i3.23182

Issue

Vol. 7 No. 3 (2015)

Section

Section A: Physical and Mathematical Sciences

License

© Journal of Scientific Research

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