caa a22 4500 463231872 CHVBK 20180405153244.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10853-007-1930-1 doi (NATIONALLICENCE)springer-10.1007/s10853-007-1930-1 Ab initio study on fracture toughness of Ti0.75X0.25C ceramics [Elektronische Daten] [Kuiying Chen, Mariusz Bielawski] Ab initio density functional theory calculations have been performed to evaluate the fracture toughness for selected Ti0.75X0.25C ceramics (X=Ta, W, Mo, Nb and V). The calculated Young's modulus E, surface energy γ and fracture toughness K IC of pure TiC are in a good agreement with experimental data and other theoretical calculations. The results for Ti0.75X0.25C system show that alloying additions increase Young's modulus, and all but vanadium increase surface energy. It was observed that tungsten has the most significant effect on increasing Young's modulus, while tantalum on increasing surface energy of the Ti0.75X0.25C system. Surface energy plays a dominated role in determining the trend of fracture toughness. Overall, tantalum and tungsten are the most effective alloying elements in increasing the fracture toughness of Ti0.75X0.25C ceramics. Springer Science+Business Media, LLC, 2007 Chen Kuiying Structures and Materials Performance Laboratory, Institute for Aerospace Research, National Research Council Canada, Montreal Road M-17, K1A 0R6, Ottawa, ON, Canada aut Bielawski Mariusz Structures and Materials Performance Laboratory, Institute for Aerospace Research, National Research Council Canada, Montreal Road M-17, K1A 0R6, Ottawa, ON, Canada aut Journal of Materials Science Springer US; http://www.springer-ny.com 42/23(2007-12-01), 9713-9716 0022-2461 42:23<9713 2007 42 10853 https://doi.org/10.1007/s10853-007-1930-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-007-1930-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chen Kuiying Structures and Materials Performance Laboratory, Institute for Aerospace Research, National Research Council Canada, Montreal Road M-17, K1A 0R6, Ottawa, ON, Canada aut NATIONALLICENCE 700 1- Bielawski Mariusz Structures and Materials Performance Laboratory, Institute for Aerospace Research, National Research Council Canada, Montreal Road M-17, K1A 0R6, Ottawa, ON, Canada aut NATIONALLICENCE 773 0- Journal of Materials Science Springer US; http://www.springer-ny.com 42/23(2007-12-01), 9713-9716 0022-2461 42:23<9713 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer