Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals
作者： Yong-Jie Hu , Ge Zhao , Baiyu Zhang , Chaoming Yang , Mingfei Zhang
DOI: 10.1038/S41467-019-12452-7
关键词: Grain boundary 、 Chemical physics 、 Linear relation 、 Atom 、 Bimodality 、 Materials science 、 Refractory metals 、 Local density of states 、 Matrix (mathematics)
摘要: The interactions between solute atoms and crystalline defects such as vacancies, dislocations, grain boundaries play an essential role in determining physical, chemical mechanical properties of solid-solution alloys. Here we present a universal correlation two electronic factors the solute-defect interaction energies binary alloys body-centered-cubic (bcc) refractory metals (such W Ta) with transition-metal substitutional solutes. One factor is bimodality d-orbital local density states for matrix atom at site, other related to hybridization strength valance sp- d-bands same atom. Remarkably, independent types locations sites, following linear relation particular pair solute-matrix elements. Our findings provide novel quantitative guidance engineer based on structures.
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