First-principles study on electronic structure and elastic properties of Ti 2SC

Y.L Du,Z.M Sun,H Hashimoto,W.B Tian

doi:10.1016/j.physleta.2008.05.079

First-principles study on electronic structure and elastic properties of Ti 2SC

Y.L Du, Z.M Sun + Show 2 more

https://doi.org/10.1016/j.physleta.2008.05.079

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Journal: Physics Letters A	Publication Date: Jun 7, 2008
Citations: 37

Affiliation: Nanjing University of Science and Technology, National Institute of Advanced Industrial Science and Technology

#Absence Of Band Gap #High Bulk Modulus + Show 8 more

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Abstract

We have performed first-principles study on electronic structure and elastic properties of Ti 2SC. 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 3 d–S 2 p hybridization. Such strong M A bonding is unusual in the MAX phases studied so far. Ti 2SC is elastically stable and exhibits highly elastic isotropy.

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