Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach
Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach
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DOI：
10.1103/physrevx.3.041035
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发表时间：
2013-12-30
影响因子：
12.5
通讯作者：
Levy, Ohad
中科院分区：
文献类型：
--
作者：
Hart, Gus L. W.;Curtarolo, Stefano;Levy, Ohad
我们报告的铂族金属与过渡金属的二元系统的全面研究，使用高通量的第一性原理计算。这些计算预测了新化合物在28个二元系统中的稳定性，在这些系统中，文献中没有实验报道过化合物，在其他系统中有几十种尚未报道的化合物。我们的计算还确定了稳定的结构，在化合物的组合物，以前已经报道没有详细的结构数据，并表明，一些实验报告的化合物实际上可能是不稳定的低温。利用这些结果，我们构建了铂族金属二元合金的增强结构图。这些地图比仅基于经验结果的地图更完整，更系统，更具有预测性。
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.