Guiding the experimental discovery of magnesium alloys

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.