title: Ordered structures in rhenium binary alloys from first-principles calculations.
abstract: Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported as phase-separating, and seven have high-temperature disordered σ or χ phases. Comprehensive high-throughput first-principles calculations predict stable ordered structures in 20 of those 28 systems. In the known compound-forming systems, they reproduce all the known compounds and predict a few unreported ones. These results indicate the need for an extensive revision of our current understanding of Re alloys through a combination of theoretical predictions and experimental validations. The following systems are investigated: AgRe(★), AuRe(★), CdRe(★), CoRe, CrRe(★), CuRe(★), FeRe, HfRe, HgRe(★), IrRe, MnRe, MoRe, NbRe, NiRe, OsRe, PdRe, PtRe, ReRh, ReRu, ReSc, ReTa, ReTc, ReTi, ReV, ReW(★), ReY, ReZn(★), and ReZr ((★) = systems in which the ab initio method predicts that no compounds are stable).
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
authors.forename: Ohad
authors.initials: O
authors.lastname: Levy
authors.forename: Michal
authors.initials: M
authors.lastname: Jahnátek
authors.forename: Roman V
authors.initials: RV
authors.lastname: Chepulskii
authors.forename: Gus L W
authors.initials: GL
authors.lastname: Hart
authors.forename: Stefano
authors.initials: S
authors.lastname: Curtarolo