Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

Abstract

Despite the increasing importance of ruthenium in numerous technological applications, e.g. catalysis and electronic devices, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating. We performed a comprehensive study of ruthenium binary systems with the 28 transition metals, using highthroughput first principles calculations. These computations predict novel unsuspected compounds in seven of the 16 binary systems previously believed to be phase separating and in two of the three systems reported with only a high temperature σ-phase. They also predict a few unreported compounds in five additional systems and indicate that some reported compounds may actually be unstable at low temperature. These new compounds may be useful in the rational design of new Ru-based catalysts. The following systems are investigated:

AFLOW: An automatic framework for high-throughput materials discovery

“…IV. Occasionally, fully relaxed calculations by Aflow (cell volume and shape and the basis atom coordinates inside the cell) turn up as ground state structures that do not yet have known experimental prototypes [7,[16][17][18][19][20][21][22][23][24][25]. When identified, they are also added to the structure database.…”

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

“…3 Experimental data on the thermodynamics of Re-rich alloys is relatively scarce. However, the present results can be compared to recent related computational studies 49,50 , as well as free-energy models derived from phase-diagram assessments performed within the framework of the Calculation of Phase Diagrams (CALPHAD) formalism 51 . To enable these comparisons, it is useful to consider the dilute heat of mixing ∆H mix which is defined analogously to Eq.…”

Computational Materials Discovery Goes Platinum

“…We also find a few other compounds with unobserved prototypes (marked by a ? in Tables I, II, III, IV, V, and VI) previously uncovered in related HT studies [2,13,25,27,29,31].…”

“…They provide insight into trends in alloy properties and indicate the possible existence of hitherto unobserved compounds [27]. A few previous studies implemented this approach to binary systems of specific metals-hafnium, rhenium, rhodium, ruthenium, and technetium [24,25,[29][30][31].…”