Journal article
Phase Stability, Electronic Structure, Compressibility, Elastic and Optical Properties of a Newly Discovered Ti3SnC2: A First-Principle Study
Journal of the American Ceramic Society, v 94(11), pp 3907-3914
01 Nov 2011
Abstract
The phase stability, electronic structure, compressibility, optical and elastic properties of two polymorphs of Ti3SnC2 were investigated using first-principle calculation. alpha-Ti3SnC2 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, Ti3SnC2 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 alpha-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 Ti3SnC2 is relatively soft and damage tolerant.
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Details
- Title
- Phase Stability, Electronic Structure, Compressibility, Elastic and Optical Properties of a Newly Discovered Ti3SnC2: A First-Principle Study
- Creators
- Xiaodong He - Harbin Institute of TechnologyYuelei Bai - Harbin Institute of TechnologyYang Chen - General Research Institute for Nonferrous MetalsChuncheng Zhu - Harbin Normal UniversityMingwei Li - Harbin Institute of TechnologyM. W. Barsoum - Drexel University
- Publication Details
- Journal of the American Ceramic Society, v 94(11), pp 3907-3914
- Publisher
- Wiley
- Number of pages
- 8
- Grant note
- DMR 0503711 / Ceramics Division of the NSF E2007-09 / Natural Science Foundation of Heilongjiang Province of China; Natural Science Foundation of Heilongjiang Province 90816005 / National Natural Science Foundation of China; National Natural Science Foundation of China (NSFC)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000297026700054
- Scopus ID
- 2-s2.0-80155165771
- Other Identifier
- 991019167821504721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Ceramics