Keywords

magnesium alloys, energy, phases, thermodynamic stability

Abstract

Magnesium alloys are among the lightest structural materials known and are of considerable technological interest. To develop superior magnesium alloys, experimentalists must have a thorough understanding of the concentration-dependent precipitates that form in a given system, and hence, the thermodynamic stability of crystal phases must be determined. This information is often lacking but can be supplied by first-principles methods. Within the high-throughput framework, AFLOW, T = 0 K ground-state predictions are made by scanning a large set of known candidate structures for thermodynamic (formation energy) minima. The following 34 systems are investigated: AlMg, AuMg, CaMg, CdMg, CuMg, FeMg , GeMg, HgMg, IrMg, KMg , LaMg, MgMo , MgNa, MgNb , MgOs , MgPb, MgPd, MgPt, MgRb , MgRe , MgRh, MgRu, MgSc, MgSi, MgSn, MgSr,MgTa , MgTc,MgTi , MgV , MgW ,MgY,MgZn, and MgZr (* = systems in which the ab initio method predicts that no compounds are stable). Avenues for further investigation are clearly revealed by this work. These include stable phases predicted in compound-forming systems as well as phases predicted in systems reported to be non-compound-forming.

Original Publication Citation

Richard H. Taylor*, Stefano Curtarolo, Gus L. W. Hart, "Guiding the experimental discovery of novel magnesium alloys," Phys. Rev. B 84 8411 (211). The original article may be found here: http://prb.aps.org/abstract/PRB/v84/i8/e8411