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.

Figure 1

Al-Mg convex hull.

Figure 2

Au-Mg convex hull.

Figure 3

Ca-Mg convex hull.

Figure 4

Cd-Mg convex hull.

Figure 5

Cu-Mg convex hull.

Figure 6

Ge-Mg convex hull.

Figure 7

Hg-Mg convex hull.

Figure 8

Ir-Mg convex hull.

Figure 9

La-Mg convex hull.

Figure 10

Mg-Na convex hull.

Figure 11

Mg-Pb convex hull.

Figure 12

Mg-Pd convex hull.

Figure 13

Mg-Pt convex hull.

Figure 14

Mg-Rh convex hull.

Figure 15

Mg-Ru convex hull.

Figure 16

Mg-Sc convex hull.

Figure 17

Mg-Si convex hull.

Figure 18

Mg-Sn convex hull.

Figure 19

Mg-Sr convex hull.

Figure 20

Mg-Tc convex hull.

Figure 21

Mg-Y convex hull.

Figure 22

Mg-Zn convex hull.

Figure 23

Mg-Zr convex hull.