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Title: First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr{sub 3}Al{sub 3}C{sub 5}

Abstract

In this paper, we predicted the possible mechanical properties and presented the electronic structure of Zr{sub 3}Al{sub 3}C{sub 5} by means of first-principles pseudopotential total energy method. The equation of state, elastic parameters (including the full set of second order elastic coefficients, bulk and shear moduli, Young's moduli, and Poisson's ratio), and ideal tensile and shear strengths are reported and compared with those of the binary compound ZrC. Furthermore, the bond relaxation and bond breaking under tensile and shear deformation from elasticity to structural instability are illustrated. Because shear induced bond breaking occurs inside the NaCl-type ZrC{sub x} slabs, the ternary carbide is expected to have high hardness and strength, which are related to structural instability under shear deformation, similar to the binary carbide. In addition, mechanical properties are interpreted by analyzing the electronic structure and chemical bonding characteristics accompanying deformation paths. Based on the present results, Zr{sub 3}Al{sub 3}C{sub 5} is predicted to be useful as a hard ceramic for high temperature applications.

Authors:
 [1];  [2];  [1]; ; ;  [1];  [2]
  1. Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)
  2. (China)
Publication Date:
OSTI Identifier:
20788037
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 73; Journal Issue: 13; Other Information: DOI: 10.1103/PhysRevB.73.134107; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM CARBIDES; CERAMICS; CHEMICAL BONDS; DEFORMATION; ELASTICITY; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; HARDNESS; INSTABILITY; POISSON RATIO; RELAXATION; SHEAR; SHEAR PROPERTIES; TENSILE PROPERTIES; YOUNG MODULUS; ZIRCONIUM CARBIDES

Citation Formats

Wang Jingyang, International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, Zhou Yanchun, Lin Zhijun, Liao Ting, He Lingfeng, and Graduate School of Chinese Academy of Sciences, Beijing 100039. First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr{sub 3}Al{sub 3}C{sub 5}. United States: N. p., 2006. Web. doi:10.1103/PHYSREVB.73.1.
Wang Jingyang, International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, Zhou Yanchun, Lin Zhijun, Liao Ting, He Lingfeng, & Graduate School of Chinese Academy of Sciences, Beijing 100039. First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr{sub 3}Al{sub 3}C{sub 5}. United States. doi:10.1103/PHYSREVB.73.1.
Wang Jingyang, International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, Zhou Yanchun, Lin Zhijun, Liao Ting, He Lingfeng, and Graduate School of Chinese Academy of Sciences, Beijing 100039. Sat . "First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr{sub 3}Al{sub 3}C{sub 5}". United States. doi:10.1103/PHYSREVB.73.1.
@article{osti_20788037,
title = {First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr{sub 3}Al{sub 3}C{sub 5}},
author = {Wang Jingyang and International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 and Zhou Yanchun and Lin Zhijun and Liao Ting and He Lingfeng and Graduate School of Chinese Academy of Sciences, Beijing 100039},
abstractNote = {In this paper, we predicted the possible mechanical properties and presented the electronic structure of Zr{sub 3}Al{sub 3}C{sub 5} by means of first-principles pseudopotential total energy method. The equation of state, elastic parameters (including the full set of second order elastic coefficients, bulk and shear moduli, Young's moduli, and Poisson's ratio), and ideal tensile and shear strengths are reported and compared with those of the binary compound ZrC. Furthermore, the bond relaxation and bond breaking under tensile and shear deformation from elasticity to structural instability are illustrated. Because shear induced bond breaking occurs inside the NaCl-type ZrC{sub x} slabs, the ternary carbide is expected to have high hardness and strength, which are related to structural instability under shear deformation, similar to the binary carbide. In addition, mechanical properties are interpreted by analyzing the electronic structure and chemical bonding characteristics accompanying deformation paths. Based on the present results, Zr{sub 3}Al{sub 3}C{sub 5} is predicted to be useful as a hard ceramic for high temperature applications.},
doi = {10.1103/PHYSREVB.73.1},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 13,
volume = 73,
place = {United States},
year = {Sat Apr 01 00:00:00 EST 2006},
month = {Sat Apr 01 00:00:00 EST 2006}
}