Local electronic descriptors for solute-defect interactions in bcc refractory metals

Authors: Yong-Ji Hu1*, Ge Zhao2, Baiyu Zhang3, Chaoming Yang1, Mingfei Zhang1, Zi-Kui Liu4, Xiaofeng Qian3, Liang Qi1*

  1. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA
  2. Department of Statistics, Pennsylvania State University, State College, Pennsylvania 16802, USA
  3. Department of Materials Science and Engineering, Texas A&M University, College Station, Texas 77843, USA
  4. Department of Materials Science and Engineering, Pennsylvania State University, State College, Pennsylvania 16802, USA
  • Corresponding authors emails: huyo@umich.edu, qiliang@umich.edu

DOI10.24435/materialscloud:2019.0047/v1 (version v1, submitted on 02 September 2019)

How to cite this entry

Yong-Ji Hu, Ge Zhao, Baiyu Zhang, Chaoming Yang, Mingfei Zhang, Zi-Kui Liu, Xiaofeng Qian, Liang Qi, Local electronic descriptors for solute-defect interactions in bcc refractory metals, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0047/v1.

Description

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.

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Keywords

Electronic structures Solute-defect interactions bcc Refractory alloys First-principles Calculations

Version history

02 September 2019 [This version]