Carbon vacancies in titanium carbide Export

@article{citeulike:4258763, abstract = {We present a simple tight-binding parametrization for TiC that is capable of giving qualitatively accurate results for a range of properties. The systematic procedure used to develop these parameters is described, and the transferability of the model is tested. We use the model to account for the existence of substoichiometric titanium carbide, and the variation of its lattice constant with vacancy concentration. We show that the unusual lattice constant trend arises from the fact that the lattice relaxation around a vacancy is highly localized. The physical origin of this localization is the strongly anisotropic strengthening of bonds around a vacancy, which follows from the quantum mechanical nature of the bonding.}, author = {Tan, K. E. and Bratkovsky, A. M. and Harris, R. M. and Horsfield, A. P. and Nguyen-Manh, D. and Pettifor, D. G. and Sutton, A. P.}, citeulike-article-id = {4258763}, citeulike-linkout-0 = {http://dx.doi.org/10.1088/0965-0393/5/3/001}, doi = {10.1088/0965-0393/5/3/001}, journal = {Modelling and Simulation in Materials Science and Engineering}, keywords = {bonding, tic}, number = {3}, pages = {187--198}, posted-at = {2009-04-02 16:22:22}, priority = {0}, title = {Carbon vacancies in titanium carbide}, url = {http://dx.doi.org/10.1088/0965-0393/5/3/001}, volume = {5}, year = {1997} }

TY - JOUR ID - citeulike:4258763 L3 - citeulike-article-id:4258763 N2 - We present a simple tight-binding parametrization for TiC that is capable of giving qualitatively accurate results for a range of properties. The systematic procedure used to develop these parameters is described, and the transferability of the model is tested. We use the model to account for the existence of substoichiometric titanium carbide, and the variation of its lattice constant with vacancy concentration. We show that the unusual lattice constant trend arises from the fact that the lattice relaxation around a vacancy is highly localized. The physical origin of this localization is the strongly anisotropic strengthening of bonds around a vacancy, which follows from the quantum mechanical nature of the bonding. IS - 3 JF - Modelling and Simulation in Materials Science and Engineering EP - 198 TI - Carbon vacancies in titanium carbide VL - 5 SP - 187 KW - bonding KW - tic AU - Tan, KE AU - Bratkovsky, AM AU - Harris, RM AU - Horsfield, AP AU - Nguyen-Manh, D AU - Pettifor, DG AU - Sutton, AP PY - 1997/// UR - http://dx.doi.org/10.1088/0965-0393/5/3/001 ER -