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.
@article{arxiv.1505.03666,
title = {First-principles study of Vickers hardness and thermodynamic properties of Ti3SnC2 polymorphs},
author = {M. A. Rayhan and M. A. Ali and S. H. Naqib and A. K. M. A. Islam},
journal= {arXiv preprint arXiv:1505.03666},
year = {2016}
}