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
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.
Read in full at arXiv.
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 It has not been peer reviewed but is currently under consideration at Nature Communications.