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

Autor:	Geng, H. Y., Sluiter, M. H. F., Chen, N. X.
Rok vydání:	2012
Předmět:	Condensed Matter - Materials Science Physics - Computational Physics
Zdroj:	Phys. Rev. B 72, 014204 (2005)
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.72.014204
Popis:	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. Comment: 17 pages, 10 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1203.0646 Zobrazit plný text záznamu View this record from Arxiv