Local electronic descriptors for solute-defect interactions in bcc refractory metals
Local electronic descriptors for solute-defect interactions in bcc refractory metals
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DOI：
10.1038/s41467-019-12452-7
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发表时间：
2019-10-02
影响因子：
16.6
通讯作者：
Qi, Liang
中科院分区：
文献类型：
--
作者：
Hu, Yong-Jie;Zhao, Ge;Qi, Liang
溶质原子与晶体缺陷（如空位、位错和晶界）之间的相互作用对决定合金性能至关重要。在这里，我们提出了一个一般的线性相关性的局部电子结构和溶质-缺陷的相互作用能在二元合金的体心立方（bcc）难熔金属（如W和Ta）与过渡金属替代溶质的两个描述符。一个电子描述符是双峰的d-轨道局部态密度的基质原子在取代位点，和其他有关的杂化强度之间的价sp-和d-带相同的基质原子。对于一个特定的溶质矩阵元素对，这种线性相关性是有效的，独立的类型的缺陷和替代网站的位置。这些结果提供了可能性，应用本地电子描述符定量和有效的预测溶质缺陷的相互作用和缺陷的合金性质。
The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries are essential in determining alloy properties. Here we present a general linear correlation between two descriptors of local electronic structures and the solute-defect interaction energies in binary alloys of body-centered-cubic (bcc) refractory metals (such as W and Ta) with transition-metal substitutional solutes. One electronic descriptor is the bimodality of the d-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valance sp- and d-bands for the same matrix atom. For a particular pair of solute-matrix elements, this linear correlation is valid independent of types of defects and the locations of substitutional sites. These results provide the possibility to apply local electronic descriptors for quantitative and efficient predictions on the solute-defect interactions and defect properties in alloys.