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. © 2011 American Physical Society.

Duke Scholars

Author Stefano Curtarolo Thomas Lord Department of Mechanical Engineering and Materia ...