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Title: Mechanics of point defect diffusion near dislocations and grain boundaries: A chemomechanical framework

Diffusion of point defects during irradiation is simulated via a two-way coupling between mechanical stress and defect diffusion in iron. This diffusion is based on a modified chemical potential that includes not only the local concentration of radiation-induced defects, but also the influence of the residual stress field from both the microstructure (i.e. dislocations or grain boundaries) and the eigenstrain caused by the defects themselves. Defect flux and concentration rates are derived from this chemical potential using Fick’s first and second laws. Mean field rate theory is incorporated to model the annihilation of Frenkel pairs, and increased annihilation near grain boundaries is included based on the elastic energy of each grain boundary. Mechanical equilibrium is coupled with diffusion by computing eigenstrain from point defects and adding this to the total strain. Intrinsic stresses associated with the dislocations and grain boundaries are calculated using dislocation and disclination mechanics. Through this two-way-coupled model, regions of low concentration are seen near grain boundaries, and sink efficiency is calculated for different types of microstructure. Furthermore, the results show that the two-way mechanical coupling has a strong influence on sink efficiency for dislocation loops. The results also suggest that misorientation is a poor metric formore » determining sink efficiency, with sink density and elastic energy being much more informative.« less
Authors:
 [1] ;  [2] ;  [3]
  1. Northwestern Univ., Evanston, IL (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Tufts Univ., Medford, MA (United States)
Publication Date:
Report Number(s):
SAND-2018-12233J
Journal ID: ISSN 0927-0256; 669144
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 144; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Grain boundary; Dislocation; Disclination; Radiation; Point defect; Sink efficiency; Elasticity
OSTI Identifier:
1482735

Zarnas, Patrick D., Dingreville, Rémi, and Qu, Jianmin. Mechanics of point defect diffusion near dislocations and grain boundaries: A chemomechanical framework. United States: N. p., Web. doi:10.1016/j.commatsci.2017.12.006.
Zarnas, Patrick D., Dingreville, Rémi, & Qu, Jianmin. Mechanics of point defect diffusion near dislocations and grain boundaries: A chemomechanical framework. United States. doi:10.1016/j.commatsci.2017.12.006.
Zarnas, Patrick D., Dingreville, Rémi, and Qu, Jianmin. 2017. "Mechanics of point defect diffusion near dislocations and grain boundaries: A chemomechanical framework". United States. doi:10.1016/j.commatsci.2017.12.006. https://www.osti.gov/servlets/purl/1482735.
@article{osti_1482735,
title = {Mechanics of point defect diffusion near dislocations and grain boundaries: A chemomechanical framework},
author = {Zarnas, Patrick D. and Dingreville, Rémi and Qu, Jianmin},
abstractNote = {Diffusion of point defects during irradiation is simulated via a two-way coupling between mechanical stress and defect diffusion in iron. This diffusion is based on a modified chemical potential that includes not only the local concentration of radiation-induced defects, but also the influence of the residual stress field from both the microstructure (i.e. dislocations or grain boundaries) and the eigenstrain caused by the defects themselves. Defect flux and concentration rates are derived from this chemical potential using Fick’s first and second laws. Mean field rate theory is incorporated to model the annihilation of Frenkel pairs, and increased annihilation near grain boundaries is included based on the elastic energy of each grain boundary. Mechanical equilibrium is coupled with diffusion by computing eigenstrain from point defects and adding this to the total strain. Intrinsic stresses associated with the dislocations and grain boundaries are calculated using dislocation and disclination mechanics. Through this two-way-coupled model, regions of low concentration are seen near grain boundaries, and sink efficiency is calculated for different types of microstructure. Furthermore, the results show that the two-way mechanical coupling has a strong influence on sink efficiency for dislocation loops. The results also suggest that misorientation is a poor metric for determining sink efficiency, with sink density and elastic energy being much more informative.},
doi = {10.1016/j.commatsci.2017.12.006},
journal = {Computational Materials Science},
number = C,
volume = 144,
place = {United States},
year = {2017},
month = {12}
}