507 research outputs found
A high-throughput ab initio review of platinum-group alloy systems
We report a comprehensive study of the binary systems of the platinum group
metals with the transition metals, using high-throughput first-principles
calculations. These computations predict stability of new compounds in 38
binary systems where no compounds have been reported in the literature
experimentally, and a few dozen of as yet unreported compounds in additional
systems. Our calculations also identify stable structures at compound
compositions that have been previously reported without detailed structural
data and indicate that some experimentally reported compounds may actually be
unstable at low temperatures. With these results we construct enhanced
structure maps for the binary alloys of platinum group metals. These are much
more complete, systematic and predictive than those based on empirical results
alone.Comment: 24 pages, 12 figure
Structure maps for hcp metals from first principles calculations
The ability to predict the existence and crystal type of ordered structures
of materials from their components is a major challenge of current materials
research. Empirical methods use experimental data to construct structure maps
and make predictions based on clustering of simple physical parameters. Their
usefulness depends on the availability of reliable data over the entire
parameter space. Recent development of high throughput methods opens the
possibility to enhance these empirical structure maps by {\it ab initio}
calculations in regions of the parameter space where the experimental evidence
is lacking or not well characterized. In this paper we construct enhanced maps
for the binary alloys of hcp metals, where the experimental data leaves large
regions of poorly characterized systems believed to be phase-separating. In
these enhanced maps, the clusters of non-compound forming systems are much
smaller than indicated by the empirical results alone.Comment: 7 pages, 4 figures, 1 tabl
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