Electronic structure and structural stability of TiCxN1-x alloys Export

@article{citeulike:3708750, abstract = {We have investigated the structural stability and elastic stiffness of TiCxN1-x alloys using the ab initio pseudopotential total-energy method. Our calculation of the formation energy indicates that the alloy is stable in the whole range of the carbon concentration x and the maximum stability is obtained for 0.5≲x≲0.75. The bulk modulus increases as nitrogen atoms replace carbon atoms and starts to saturate when the nitrogen concentration exceeds 0.5. Trends in the formation energy and bulk modulus are explained in terms of the detailed electronic structure of titanium carbonitride. Calculated results are in good agreement with available experimental data.}, author = {Jhi, Seung-Hoon and Ihm, Jisoon}, citeulike-article-id = {3708750}, citeulike-linkout-0 = {http://dx.doi.org/10.1103/PhysRevB.56.13826}, citeulike-linkout-1 = {http://link.aps.org/abstract/PRB/v56/i21/p13826_1}, citeulike-linkout-2 = {http://link.aps.org/pdf/PRB/v56/i21/p13826_1}, day = {1}, doi = {10.1103/PhysRevB.56.13826}, journal = {Physical Review B}, keywords = {bonding, tic, ticn, tin}, month = {December}, number = {21}, pages = {13826+}, posted-at = {2008-11-26 16:56:56}, priority = {0}, publisher = {American Physical Society}, title = {Electronic structure and structural stability of TiCxN1-x alloys}, url = {http://dx.doi.org/10.1103/PhysRevB.56.13826}, volume = {56}, year = {1997} }

TY - JOUR ID - citeulike:3708750 L3 - citeulike-article-id:3708750 N2 - We have investigated the structural stability and elastic stiffness of TiCxN1-x alloys using the ab initio pseudopotential total-energy method. Our calculation of the formation energy indicates that the alloy is stable in the whole range of the carbon concentration x and the maximum stability is obtained for 0.5≲x≲0.75. The bulk modulus increases as nitrogen atoms replace carbon atoms and starts to saturate when the nitrogen concentration exceeds 0.5. Trends in the formation energy and bulk modulus are explained in terms of the detailed electronic structure of titanium carbonitride. Calculated results are in good agreement with available experimental data. IS - 21 JF - Physical Review B TI - Electronic structure and structural stability of TiCxN1-x alloys PB - American Physical Society VL - 56 SP - 13826 KW - bonding KW - tic KW - ticn KW - tin AU - Jhi, Seung-Hoon AU - Ihm, Jisoon PY - 1997/12/01/ UR - http://dx.doi.org/10.1103/PhysRevB.56.13826 ER -