Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
J Am Chem Soc. 2011 Jan 12;133(1):158-63. doi: 10.1021/ja1091672. Epub 2010 Dec 10.
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).
铼是催化材料和高温合金中的重要合金元素，但关于其二元合金的实验和计算数据很少。在 28 种 Re 过渡金属体系中，仅有 6 种被报道为形成化合物。15 种被报道为相分离，7 种具有高温无序 σ 或 χ 相。综合高通量第一性原理计算预测在这 28 个体系中有 20 个具有稳定的有序结构。在已知的形成化合物的体系中，它们再现了所有已知的化合物，并预测了一些未报道的化合物。这些结果表明，需要通过理论预测和实验验证相结合，对我们目前对 Re 合金的理解进行广泛修正。研究了以下体系：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（★）和 ReZr（（★）= 从头算方法预测没有稳定化合物的体系）。
