Elastic and thermodynamic properties of NiAl and Ni3Al from first-principles calculations Article

cited authors

  • Wang, C; Xu, J; Hu, X; Chen, D; Sun, H; Yu, B

fiu authors


  • The elastic and thermodynamic characteristics of NiAl and Ni3Al crystals have been investigated by using a method of density functional theory within the generalized gradient approximation. The three independent elastic constants are C11 = 229.8 GPa, C12 = 124.7 GPa, C 44 = 115.7 GPa for NiAl and C11 = 239.6 GPa, C 12 = 151.7 GPa, C44 = 123.4 GPa for Ni3Al. The bulk moduli, shear moduli, Young's moduli, Poisson's ratios and ratios of B/G of NiAl and Ni3Al are also calculated. In addition, the dependences of the bulk moduli on temperatures and pressures as well as the linear thermal expansion coefficients (αL) versus temperatures are evaluated and discussed. Both NiAl and Ni3Al crystals are elastically anisotropic. Especially for NiAl crystal, which should be much brittler than Ni3Al, lies at the critical point of brittle behavior. In addition, the present results are well in line with experimental and other theoretical results. © 2011 World Scientific Publishing Company.

publication date

  • October 30, 2011

Digital Object Identifier (DOI)

start page

  • 3623

end page

  • 3631


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