Publication Date:
2011-06-19
Description:
The phase stability, electronic structure, compressibility, optical and elastic properties of two polymorphs of Ti 3 SnC 2 were investigated using first-principle calculation. α-Ti 3 SnC 2 is confirmed to be the preferred equilibrium phase under high pressure and high temperature. The electronic structure calculations reveal that the Ti and C atoms form a strong Ti1-C-Ti2-C-Ti1 covalent bond chain while the bonding between Ti1 and Sn is relatively weak. In the low frequency range from radio waves to visible light, Ti 3 SnC 2 behaves similarly with TiC. This material exhibits anisotropic compressibility under hydrostatic pressure: it is more compressible along the c -direction than along a -direction, related to the different bond stiffness and bond angle changes under high pressure. The second-order elastic coefficients were calculated. For the α-phase, the bulk, B , shear, G , and Young's moduli, E , are calculated to be 169.4, 124, and 197.4 GPa, respectively. The low G / B ratio partially explains why Ti 3 SnC 2 is relatively soft and damage tolerant.
Print ISSN:
0002-7820
Electronic ISSN:
1551-2916
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
