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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.46  No.6 (2005)  >  pp.1117-1121

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Elastic Constants of AlLi from First Principles

Tokuteru Uesugi1), Yorinobu Takigawa1) and Kenji Higashi1)
1) Department of Metallurgy and Materials Science, Graduate School of Engineering, Osaka Prefecture University

The elastic stiffness coefficients of single crystal AlLi with cubic NaTl (B32) structure were calculated at 0 K from the first principles. The obtained elastic stiffness coefficients, in units of GPa, were c11=66.9, c12=38.2 and c44=51.7. Then the bulk modulus, Young’s modulus, shear modulus and Poison’s ratio were estimated for polycrystalline AlLi from the elastic stiffness coefficients. The Young’s modulus for single crystal AlLi was the highest in the ⟨111⟩ direction. The formation of the sp3-like bond connecting the nearest-neighbor Al atoms was confirmed from the charge density distribution. The elastic anisotropy of AlLi was compared with those of the sp3 bonded semiconductors such as Si and GaAs.

ab initio pseudopotential, AlLi, LiAl, elastic stiffness, elastic constants, bulk modulus, shear modulus, Young’s modulus, Poison’s ratio

Received: December 21, 2004
Accepted: March 16, 2005 , Published online: October 18, 2005
Copyright (c) 2005 The Japan Institute of Metals



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