Gibbs energy functions with the vacancy complexes in the Al-Cu binary system

Taichi Abe; Masato Shimono; Kiyoshi Hashimoto; Cenk Kocer

doi:10.1016/j.dib.2018.09.092

Gibbs energy functions with the vacancy complexes in the Al-Cu binary system

Data Brief. 2018 Oct 12:21:432-440. doi: 10.1016/j.dib.2018.09.092. eCollection 2018 Dec.

Authors

Taichi Abe^{1

2}, Masato Shimono², Kiyoshi Hashimoto², Cenk Kocer³

Affiliations

¹ Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 Japan.
² Research Center for Structural Materials, National Institute for Materials Science, Japan.
³ School of Physics, The University of Sydney, Australia.

Abstract

The Gibbs energy functions of the phases in the Al-Cu binary system are taken from the CALPHAD-type thermodynamic assessment (Witusiewicz et al., 2004; Ansara et al., 1998) [1], [2], where the effect of the monovacancy (Va), divacancy (VaVa) and Va-solute atom pair are taken into account based on the formulation (Abe et al., In press). The divacancy is modeled as an associate, VaVa, in the FCC solid solution. The contributions from the Va-solute pair are included through the ternary excess Gibbs energy term. Using the Gibbs energy functions provided in this data article, the fractions of the monovacancies and divacancies, even in various metastable conditions, can be calculated. Since the Gibbs energy functions and phase descriptions are written in the TDB (Thermodynamic DataBase) format, one can use this file with various thermodynamic software packages, such as OpenCalphad [3] etc.