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Title: Validation of the Concurrent Atomistic-Continuum Method on Screw Dislocation/Stacking Fault Interactions

Dislocation/stacking fault interactions play an important role in the plastic deformation of metallic nanocrystals and polycrystals. These interactions have been explored in atomistic models, which are limited in scale length by high computational cost. In contrast, multiscale material modeling approaches have the potential to simulate the same systems at a fraction of the computational cost. In this paper, we validate the concurrent atomistic-continuum (CAC) method on the interactions between a lattice screw dislocation and a stacking fault (SF) in three face-centered cubic metallic materials—Ni, Al, and Ag. Two types of SFs are considered: intrinsic SF (ISF) and extrinsic SF (ESF). For the three materials at different strain levels, two screw dislocation/ISF interaction modes (annihilation of the ISF and transmission of the dislocation across the ISF) and three screw dislocation/ESF interaction modes (transformation of the ESF into a three-layer twin, transformation of the ESF into an ISF, and transmission of the dislocation across the ESF) are identified. Here, our results show that CAC is capable of accurately predicting the dislocation/SF interaction modes with greatly reduced DOFs compared to fully-resolved atomistic simulations.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [1]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)
  2. Iowa State Univ., Ames, IA (United States)
  3. Univ. of Florida, Gainesville, FL (United States)
Publication Date:
Grant/Contract Number:
SC0006539
Type:
Published Article
Journal Name:
Crystals
Additional Journal Information:
Journal Volume: 7; Journal Issue: 5; Journal ID: ISSN 2073-4352
Publisher:
MDPI
Research Org:
Georgia Inst. of Technology, Atlanta, GA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; dislocation; stacking fault; concurrent atomistic-continuum method
OSTI Identifier:
1420451
Alternate Identifier(s):
OSTI ID: 1393503