Andrey I. Dmitriev, Anton Yu. Nikonov

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Molecular dynamics simulation of metallic bicrystals has been carried out to investigate the behavior of the symmetrical tilt grain boundaries under shear loading. Σ5 and Σ9 grain boundaries in Ni and α-Fe were analyzed. It is found that behavior of the defect depends not only on the structure of boundaries but also on the type of crystal lattice. In particular it is shown that under external stress the grain boundary (GB) behaves differently in the BCC and FCC metal. A comparison of the values of displacement of various types of GB due to their migration caused by shear deformation is carried out. The results can help us to understand the features of the plastic deformation development in nanoscale polycrystals under shear loading.


Molecular Dynamics, Symmetrical Tilt Grain Boundary, Shear Loading, Grain Boundary Migration, Non-Equilibrium Structure

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Bobylev, S.V., Morozov, N.F., Ovid'ko, I.A., 2010, Cooperative grain boundary sliding and migration process in nanocrystalline solids, Physical Review Letters, 105, pp. 055504/1-055504/4.

Masuda, H., Tobe, H., Sato, E., Sugino, Y., Ukai, S., 2016, Two-dimensional grain boundary sliding and mantle dislocation accommodation in ODS ferritic steel, Acta Materialia, 120, pp. 205-215.

Ovid'ko, I.A., Sheinerman, A.G., 2016, Free surface effects on stress-driven grain boundary sliding and migration processes in nanocrystalline materials, Acta Materialia, 121, pp. 117-125.

Rupert, T.J., Gianola, D.S., Gan, Y., Hemker, K.J., 2009, Experimental observations of stress-driven grain boundary migration, Science, 326, pp. 1686-1690.

Toth, L.S., Gu, C., 2014, Ultrafine-grain metals by severe plastic deformation, Materials Characterization, 92, pp. 1-14.

Tyumentsev, A.N., Ditenberg, I.A., Korotaev, A.D., Denisov, K.I., 2013, Lattice curvature evolution in metal materials on meso- and nanostructural scales of plastic deformation, Physical Mesomechanics 16(4) pp. 319-334.

Tsukanov, A.A., Psakhie, S.G., 2016, Adhesion effects within the hard matter – soft matter interface: molecular dynamics, Facta Univesitatis Series Mechanical Engineering, 14(3), pp. 269-280.

Nikonov, A.Yu., Konovalenko, Iv.S., Dmitriev, A.I., 2016, Molecular dynamics study of lattice rearrangement under mechanically activated diffusion, Physical Mesomechanics, 19(1), pp. 77–85.

Dmitriev, A.I., Nikonov, A.Yu., Österle, W., 2017, Molecular dynamics sliding simulations of amorphous Ni, Ni-P and nanocrystalline Ni films, Computational Materials Science, 129, pp. 231-238.

Dmitriev, A.I. Nikonov, A.Yu., Psakhie, S.G., 2011, Atomistic mechanism of grain boundary sliding with the example of a large-angle boundary Σ5. Molecular dynamics calculation, Physical Mesomechanics, 14(1-2), pp. 24-31.

Psakhie, S.G., Popov, V.L., Shilko, E.V., Smolin, A.Yu., Dmitriev, A.I., 2009, Spectral analysis of the behavior and properties of solid surface layers. Nanotribospectroscopy, Physical Mesomechanics, 12(5-6), pp. 221-234.

Bondar, M.P., Psakhie, S.G., Dmitriev, A.I., Nikonov, A.Yu., 2013, On the conditions of strain localization and microstructure fragmentation under high-rate loading, Physical Mesomechanics, 16(3) pp. 191-199.

Plimpton, S. 1995, Fast parallel algorithms for short-range molecular dynamics, Journal of Computational Physics, 117(1), pp. 1-19.

Dmitriev, A.I., Nikonov, A.Yu., 2013, Simulation of the behavior of a Σ5 grain boundary under combined thermal and external shear loading, Technical Physics Letters, 39(8). pp. 709-712.

Stukowski, A., 2010, Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool, Modelling and Simulation in Materials Science and Engineering, 18, pp. 015012/1-015012/7.

Suzuki, A., Mishin, Y., 2003, Atomistic modeling of point defects and diffusion in copper grain boundaries, Interface Science, 11(1) pp. 131-148.

Foiles, S.M. 1996, Embedded-atom and related methods for modeling metallic systems, MRS Bulletin, 21(2) pp. 24-28.

Van Swygenhoven, H., Farkas, D., Caro, A., 2000, Grain-boundary structures in polycrystalline metals at the nanoscale, Physical Review B, 62(2), pp. 831-838.

Honeycutt, J. and Andersen H., 1987, Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. Journal of Physical Chemistry, 91, pp. 4950–4963.

DOI: https://doi.org/10.22190/FUME170512008D


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