Universal correlation between d-band bimodality and solute-defect interactions in bcc refractory metals

Yong-Jie Hu, Ge Zhao, Chaoming Yang, Xiaofeng Qian, and Liang Qi

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Jun 14, 2018
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Received: 7th April 18

The interactions between solute atoms and crystalline defects (vacancies, dislocations, grain boundaries, etc.) play essential roles to determine the mechanical and physical properties of solid-solution alloys. However, nowadays solute-defect interactions can only be accurately mapped case-by-case using extensive first-principles calculations, which limits our ability to manipulate alloy properties by tuning the interactions, especially for those related to defects at transition states. Here we present a universal correlation between the bimodality of the d-band local density of states (LDOS) near the defect and the solute-defect interaction energy in binary alloys of body-centered-cubic (bcc) metals (W and Ta) and transition-metal solutes. The correlation is independent of the defect types and locations of solute-occupied sites, following a linear relation for a particular solute element in a particular matrix metal. Our findings provide new possibilities to map solute-defect interactions by investigating local structure variations of defects and speed up the design of alloys with improved mechanical and thermal properties based on electronic structures.

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This is an abstract of a preprint hosted on an independent third party site. It has not been peer reviewed but is currently under consideration at Nature Communications.

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