Guiding the experimental discovery of magnesium alloys

Article

关键词: PHASE-DIAGRAM;    ALUMINUM-MAGNESIUM;    RICH ALLOYS;    MG SYSTEM;    AL-MG;    THERMODYNAMIC PROPERTIES;    METALLOGRAPHIC ANNOUNCEMENTS;    EQUILIBRIUM DIAGRAM;    PHYSICAL-CHEMISTRY;    SOLID SOLUBILITY;   

DOI  :  10.1103/PhysRevB.84.084101

来源: SCIE

【 摘 要 】

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 star, GeMg, HgMg, IrMg, KMg star, LaMg, MgMo star, MgNa, MgNb star, MgOs star, MgPb, MgPd, MgPt, MgRb star, MgRe star, MgRh, MgRu, MgSc, MgSi, MgSn, MgSr, MgTa star, MgTc, MgTi star, MgV star, MgW star, MgY, MgZn, and MgZr ((star) = 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.

【 授权许可】

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