First-principles study on electronic structure and elastic properties of Ti2SC |
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| Authors: | YL Du ZM Sun H Hashimoto |
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| Institution: | a Materials Research Institute for Sustainable Development, National Institute of Advanced Industrial Science and Technology (AIST), Nagoya 463-8560, Japan
b Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China |
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| Abstract: | We have performed first-principles study on electronic structure and elastic properties of Ti2SC. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of this compound. The five independent elastic constants were derived and the bulk modulus, Young's modulus, shear modulus, and Poisson's ratio were determined. The high bulk modulus and hardness was found to be originated from the strong Ti 3d-S 2p hybridization. Such strong M A bonding is unusual in the MAX phases studied so far. Ti2SC is elastically stable and exhibits highly elastic isotropy. |
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| Keywords: | 71 20 -b 62 20 D- 81 05 Je |
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