Accuracy of ab initio methods in predicting the crystal structures of\n metals: review of 80 binary alloys

Predicting and characterizing the crystal structure of materials is a key\nproblem in materials research and development. We report the results of ab\ninitio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*,\nAgNa, AgNb*, AgPd, AgRh*, AgRu*, AgTc*, AgTi, AgY, AgZr, AlSc, AuCd, AuMo*,\nAuNb, AuPd, AuPt*, AuRh*, AuRu*, AuSc, AuTc*, AuTi, AuY, AuZr, CdMo*, CdNb*,\nCdPd, CdPt, CdRh, CdRu*, CdTc*, CdTi, CdY, CdZr, CrMg*, MoNb, MoPd, MoPt, MoRh,\nMoRu, MoTc*, MoTi, MoY*, MoZr, NbPd, NbPt, NbRh, NbRu, NbTc, NbY*, NbZr*, PdPt,\nPdRh*, PdRu*, PdTc, PdTi, PdY, PdZr, PtRh, PtRu, PtY, PtTc, PtTi, PtZr, RhRu,\nRhTc, RhTi, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY, TcZr, TiZr*, YZr* (*=\nsystems in which the ab initio method predicts that no compounds are stable). A\ndetailed comparison to experimental data confirms the high accuracy with which\nab initio methods can predict ground states.\n Keywords: Binary Alloys, Ab initio, Intermetallics, Transition Metals,\nStructureAluminum, Cadmium, Gold, Magnesium, Molybdenum, Niobium, Palladium,\nPlatinum, Rhodium, Ruthenium, Scandium, Silver, Sodium, Titanium, Technetium,\nYttrium, Zirconium.\n