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arXiv · 1505.03666

First-principles study of Vickers hardness and thermodynamic properties of Ti3SnC2 polymorphs

M. A. Rayhan·M. A. Ali·S. H. Naqib·A. K. M. A. Islam
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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 co-efficient, 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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M. A. Rayhan, M. A. Ali, S. H. Naqib, A. K. M. A. Islam. 2015-05-14. First-principles study of Vickers hardness and thermodynamic properties of Ti3SnC2 polymorphs. https://doi.org/10.3329/jsr.v7i3.23182

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