期刊
PHYSICAL REVIEW X
卷 3, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevX.3.041035
关键词
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资金
- DOD-ONR [N00014-13-1-0635, N00014-11-1 0136, N00014-09-1-0921]
- National Science Foundation [DMR-0908753]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [908753] Funding Source: National Science Foundation
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 28 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 maps are much more complete, systematic, and predictive than those based on empirical results alone.
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