Comparing Five and Lower-Dimensional Grain Boundary Character and Energy Distributions in Copper: Experiment and Molecular Dynamics Simulation

30 Pages Posted: 11 Jul 2019

See all articles by Vadim V. Korolev

Vadim V. Korolev

Moscow State University - Department of Chemistry

Jonathan J. Bean

University of Cambridge - Department of Materials Science and Metallurgy

Yurii M. Nevolin

Moscow State University - Department of Chemistry

Yaroslav V. Kucherinenko

Moscow State University - Department of Geology

Keith P. McKenna

University of York - Department of Physics

Pavel V. Protsenko

Moscow State University - Department of Chemistry

Date Written: 2019

Abstract

Misorientation of 515 grain boundaries (GB) was determined from EBSD data in 18µm thick copper foil with columnar grain structure and preferential {110} surface orientation. The energy of corresponding boundaries was determined from the values of dihedral angles in the vicinity of GB thermal grooves. In parallel GB energy for subset of 400 symmetrical tilt GBs was calculated with MD simulations. Experimental energy vs. misorientation angle dependency demonstrates deep minimum for low angle GB and small minima corresponding to Σ3 and Σ9 GBs. Only small fraction of CSL GBs demonstrates increased occurrence frequency (comparing with random orientation distribution) and low energy. Analysis of GB character distribution in terms of GB plane orientation should takes into account orientation of both adjacent planes. For subset of symmetrical GBs qualitative agreement between experiment and MD modelling is observed.

Keywords: grain boundaries, copper, plane orientation, molecular dynamics

Suggested Citation

Korolev, Vadim V. and Bean, Jonathan J. and Nevolin, Yurii M. and Kucherinenko, Yaroslav V. and McKenna, Keith P. and Protsenko, Pavel V., Comparing Five and Lower-Dimensional Grain Boundary Character and Energy Distributions in Copper: Experiment and Molecular Dynamics Simulation (2019). Available at SSRN: https://ssrn.com/abstract=3417468 or http://dx.doi.org/10.2139/ssrn.3417468

Vadim V. Korolev (Contact Author)

Moscow State University - Department of Chemistry

Leninskije Gory
Moscow, 119899
Russia

Jonathan J. Bean

University of Cambridge - Department of Materials Science and Metallurgy

Trinity Ln
Cambridge, CB2 1TN
United Kingdom

Yurii M. Nevolin

Moscow State University - Department of Chemistry

Leninskije Gory
Moscow, 119899
Russia

Yaroslav V. Kucherinenko

Moscow State University - Department of Geology

Russia

Keith P. McKenna

University of York - Department of Physics

United Kingdom

Pavel V. Protsenko

Moscow State University - Department of Chemistry ( email )

Leninskije Gory
Moscow, 119899
Russia

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