Energetics of point defects in TiC |
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| Authors: | Denis Music Daniel P. Riley Jochen M. Schneider |
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| Affiliation: | 1. Materials Chemistry, RWTH Aachen University, Kopernikusstr. 16, D-52074 Aachen, Germany;2. Department of Mechanical Engineering, School of Engineering, The University of Melbourne, Victoria 3010, Australia;1. Department of Inorganic Nonmetallic Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China;2. College of Engineering, Mathematics and Physics Science, University of Exeter, EX4 4QF Exeter, UK;1. Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;2. University of Chinese Academy of Sciences, Beijing 100039, China;1. Don State Technical University, Rostov on Don, Russia;2. Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam;3. Department of Material Science and Engineering, Faculty of Mechanical Engineering, Le Quy Don Technical University, Ha Noi, Viet Nam;1. Department of Metallurgical and Materials Engineering, The University of Alabama, Tuscaloosa, AL 35487, United States;2. Mechanical Engineering and Mechanics Department, Drexel University, Philadelphia, PA 19104, United States;1. Tianjin Key Laboratory of Materials Laminating Fabrication and Interface Control Technology, Research Institute for Energy Equipment Materials, School of Material Science and Engineering, Hebei University of Technology, Tianjin, 300130, China;2. School of Metallurgy, Northeastern University, Shenyang, Liaoning, 110819, PR China |
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| Abstract: | Density functional theory was used to evaluate the energetics of point defects in TiCx (x < 1): C vacancies and Al substitution at a C site. Our ambition is to contribute towards understanding the underlying atomic mechanisms enabling the Al intercalation into TiCx and the subsequent formation of Ti3AlC2. The difference between the energy of formation for an Al substitution at a C site and a bulk C vacancy is 0.224 eV. Furthermore, only 49 meV/vacancy is required to order the existing bulk C vacancies. Surface effects were also considered: the energy of formation for Al on TiC(1 0 0) at a vacant surface C site is smaller by 2.779 eV than in the case of the C surface vacancy, indicating that Al is likely to be incorporated. Based on these energy differences, it is reasonable to assume that Ti3AlC2 is formed by Al surface ingress into TiCx and that vacancy ordering takes place. |
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