Order-disorder Effects on Equation of State in FCC Ni-Al Alloys

Details Order-disorder Effects on Equation of State in FCC Ni-Al Alloys Order-disorder Effects on Equation of State in FCC Ni-Al Alloys

2012-03-03

arxiv.org/abs/1203.0646v1

Phys. Rev. B 72, 014204 (2005)

Physics

Condensed Matter

Materials Science

17 pages, 10 figures

Scientific paper

10.1103/PhysRevB.72.014204

Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the fcc based Ni-Al system. Various related quantities are shown to vary with concentration around stoichiometry with a surprising "W shape", such as the thermal expansion coefficient, the heat capacity and the Gruneisen parameter, due to configurational ordering effects. Analysis shows that this feature originates from the dominated behavior of some elements of the inverse of Hessian matrix. For the first time we point out that the strong compositional variation of these properties might be partially responsible for local fractures in alloys and mineral crystals under heating, highlighting the importance of subtle thermodynamic behavior of order-disorder systems.

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