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Full-Text Articles in Physical Sciences and Mathematics
Stable Ordered Structures Of Binary Technetium Alloys From First Principles, Gus L. W. Hart, Ohad Levy, Junkai Xue, Shidong Wang, Stefano Curtarolo
Stable Ordered Structures Of Binary Technetium Alloys From First Principles, Gus L. W. Hart, Ohad Levy, Junkai Xue, Shidong Wang, Stefano Curtarolo
Faculty Publications
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the Tc-transition-metal systems (14 out of 28) are reported to be phase separating or lack experimental data. Using high-throughput first-principles calculations, we present a comprehensive investigation of the binary alloys of technetium with the transition metals. The calculations predict stable, ordered structures in nine of these 14 binary systems. They also predict additional compounds in all nine known compound-forming systems and in two of the five systems reported …
Ordered Phases In Ruthenium Binary Alloys From High-Throughput First-Principles Calculations, Gus L. W. Hart, Lance J. Nelson, Michal Jahnátek, Ohad Levy, Roman V. Chepulskii, J. Xue, Stephano Curtarolo
Ordered Phases In Ruthenium Binary Alloys From High-Throughput First-Principles Calculations, Gus L. W. Hart, Lance J. Nelson, Michal Jahnátek, Ohad Levy, Roman V. Chepulskii, J. Xue, Stephano Curtarolo
Faculty Publications
Despite the increasing importance of ruthenium in numerous technological applications, e.g., catalysis and electronic devices, experimental and computational data on its binary alloys are sparse. In particular, data are 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 high-throughput first-principles calculations. These computations predict novel unsuspected compounds in 7 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 …
Ordering Tendencies In The Binary Alloys Of Rh, Pd, Ir, And Pt: Density Functional Calculations, Gus L. W. Hart, Brian Kolb, Stefan Müller, David B. Botts
Ordering Tendencies In The Binary Alloys Of Rh, Pd, Ir, And Pt: Density Functional Calculations, Gus L. W. Hart, Brian Kolb, Stefan Müller, David B. Botts
Faculty Publications
The binary alloys of Rh, Pd, Ir, and Pt are important because of their high catalytic potential. We report in this paper that the Rh1-xIrx and Rh1-xPtx systems, long thought to phase separate at low temperatures, actually exhibit miscibility over the entire concentration and temperature range. We find low critical ordering temperatures, indicating that long-range order is unlikely to be observed experimentally. These results are compared with previous theoretical predications for the other binary alloys of Rh, Pd, Ir, and Pt and with calculations performed here on the Pt1-xIrx and Pd1-xIrx systems. We discuss these results and investigate the mechanisms …