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Title: On the relationship between grain-boundary migration and grain-boundary diffusion by molecular-dynamics simulation

Abstract

A molecular-dynamics method for the simulation of the intrinsic migration behavior of individual, flat grain boundaries is presented. A constant driving force for grain-boundary migration is generated by imposing an anisotropic elastic strain on a bicrystal such that the elastic-energy densities in its two halves are different. For the model case of the large-planar-unit-cell, high-angle (001) twist boundary in Cu the authors demonstrate that the drift velocity is proportional to the applied driving force, thus enabling determination of the boundary mobility. The activation energy for grain-boundary migration is found to be distinctly lower than that for grain-boundary self-diffusion. A decrease in the related activation energies with increasing temperature is shown to arise from a crossover in the underlying mechanisms, from solid-like at low temperatures to liquid-like at high-temperatures that is accompanied by an underlying grain-boundary structural transition.

Authors:
 [1]; ; ;  [1]
  1. Argonne National Lab., IL (United States). Materials Science Div.
Publication Date:
Research Org.:
Argonne National Lab., Materials Science Div., IL (United States)
Sponsoring Org.:
USDOE Office of Energy Research, Washington, DC (United States)
OSTI Identifier:
665895
Report Number(s):
ANL/MSD/CP-96991; CONF-980744-
ON: DE98058042; TRN: AHC29819%%49
DOE Contract Number:  
W-31109-ENG-38
Resource Type:
Conference
Resource Relation:
Conference: 9. international conference on intergranular and interphase boundaries in materials, Prague (Czech Republic), 6-9 Jul 1998; Other Information: PBD: Jul 1998
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COPPER; GRAIN BOUNDARIES; SELF-DIFFUSION; MOLECULAR DYNAMICS METHOD; ACTIVATION ENERGY; TEMPERATURE DEPENDENCE; RECRYSTALLIZATION; GRAIN GROWTH

Citation Formats

Schoenfelder, B, RWTH Aachen, Keblinski, P, Wolf, D, and Phillpot, S R. On the relationship between grain-boundary migration and grain-boundary diffusion by molecular-dynamics simulation. United States: N. p., 1998. Web.
Schoenfelder, B, RWTH Aachen, Keblinski, P, Wolf, D, & Phillpot, S R. On the relationship between grain-boundary migration and grain-boundary diffusion by molecular-dynamics simulation. United States.
Schoenfelder, B, RWTH Aachen, Keblinski, P, Wolf, D, and Phillpot, S R. Wed . "On the relationship between grain-boundary migration and grain-boundary diffusion by molecular-dynamics simulation". United States. https://www.osti.gov/servlets/purl/665895.
@article{osti_665895,
title = {On the relationship between grain-boundary migration and grain-boundary diffusion by molecular-dynamics simulation},
author = {Schoenfelder, B and RWTH Aachen and Keblinski, P and Wolf, D and Phillpot, S R},
abstractNote = {A molecular-dynamics method for the simulation of the intrinsic migration behavior of individual, flat grain boundaries is presented. A constant driving force for grain-boundary migration is generated by imposing an anisotropic elastic strain on a bicrystal such that the elastic-energy densities in its two halves are different. For the model case of the large-planar-unit-cell, high-angle (001) twist boundary in Cu the authors demonstrate that the drift velocity is proportional to the applied driving force, thus enabling determination of the boundary mobility. The activation energy for grain-boundary migration is found to be distinctly lower than that for grain-boundary self-diffusion. A decrease in the related activation energies with increasing temperature is shown to arise from a crossover in the underlying mechanisms, from solid-like at low temperatures to liquid-like at high-temperatures that is accompanied by an underlying grain-boundary structural transition.},
doi = {},
url = {https://www.osti.gov/biblio/665895}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1998},
month = {7}
}

Conference:
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