First-principles study of phase stability and solubility in Al-(Cu, Zr) alloys. (25th January 2018)

• Record Type: Journal Article
• Authors: Chen, Shuming; Wang, Haiyan; Ren, Huiping; Gao, Xueyun; Yao, Zhaofeng
• Is Part Of: Ferroelectrics. Volume 523(2018)
• Page Start: 112
• Page End: 118
• Publication Date: 2018-01-25
• Subjects: First-principles -- solubility -- Al-Cu -- Al-Zr; Ferroelectricity -- Periodicals; Ferroelectric crystals -- Periodicals; 537
• DOI: 10.1080/00150193.2018.1392130
• Languages: English
• ISSNs: 0015-0193

Abstract

ABSTRACT: The solubility limit of elements plays a crucial role in alloy designing, as well as in the understanding of kinetic processes in alloys. Using first-principles calculations, we calculated the ground states of Al-Cu and Al-Zr compounds, and predicted the stable and metastable structures of these two binaries. The results indicate that the stable structures for Al-Cu compounds are Al2 Cu(cF12), AlCu(mC20), Al4 Cu9 (cP52) and AlCu3 (tI8), and those for Al-Zr binary are Al3 Zr(tI16), Al2 Zr(hP12), Al3 Zr4 (hP7) and AlZr3 (cP4). Based on the statistical-thermodynamic theory of dilute lattice gas, we presented a systematic series of calculations of the solubility limits of Cu and Zr in Al as a function of temperature. It is found that the solubility of Cu is much higher than Zr over the whole investigated temperature range.