TY - JOUR
T1 - First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al-Cu-Mg system
AU - Gao, Qiannan
AU - Wang, Jiong
AU - Shang, Shunli
AU - Liu, Shuhong
AU - Du, Yong
AU - Liu, Zi Kui
N1 - Funding Information:
The financial support from the National Basic Research Program of China (Grant no. 2011CB610401 ), the National Natural Science Foundation for Youth of China (Grant no. 51101172 ), the National Natural Science Foundation of China (Grant no. 51310105014 ), and Sino-German Center for Promotion of Science (Grant no. GZ-755 ) is greatly acknowledged. Part of the first-principles calculations were carried out on the High Performance Computing Center of Central South University. J. Wang also greatly acknowledges the Postdoctoral Science Foundation of China (Gant no. 2014M552150 ). Appendix A
Publisher Copyright:
© Elsevier Ltd. All rights reserved.
PY - 2014/12
Y1 - 2014/12
N2 - Based on first-principles calculations in terms of the 16-atom special quasirandom structures (SQSs), enthalpy of mixing at 0 K as well as thermodynamic properties, including Gibbs energy of mixing, enthalpy of mixing, and entropy of mixing (ΔG, ΔH, ΔS), have been investigated for the binary solid solutions in the Al-Cu-Mg system. The targeted binary solid solutions include fcc, bcc, hcp phases in the Al-Cu, Al-Mg, and Cu-Mg systems. For the Al-Cu system, the present first-principles predictions are in good agreement with the experimental data and the CALculation of PHAse Diagram (CALPHAD) modeling results. For the Al-Mg and Cu-Mg systems, where the reliable experimental information is not available, it is expected that the presently predicted thermodynamic properties could yield a helpful insight into the phase stabilities in these two systems, in particular for the metastable phases.
AB - Based on first-principles calculations in terms of the 16-atom special quasirandom structures (SQSs), enthalpy of mixing at 0 K as well as thermodynamic properties, including Gibbs energy of mixing, enthalpy of mixing, and entropy of mixing (ΔG, ΔH, ΔS), have been investigated for the binary solid solutions in the Al-Cu-Mg system. The targeted binary solid solutions include fcc, bcc, hcp phases in the Al-Cu, Al-Mg, and Cu-Mg systems. For the Al-Cu system, the present first-principles predictions are in good agreement with the experimental data and the CALculation of PHAse Diagram (CALPHAD) modeling results. For the Al-Mg and Cu-Mg systems, where the reliable experimental information is not available, it is expected that the presently predicted thermodynamic properties could yield a helpful insight into the phase stabilities in these two systems, in particular for the metastable phases.
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U2 - 10.1016/j.calphad.2014.10.004
DO - 10.1016/j.calphad.2014.10.004
M3 - Article
AN - SCOPUS:84908509117
VL - 47
SP - 196
EP - 210
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
SN - 0364-5916
ER -