Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study

Lychagin, Dmitry V.; Dmitriev, Andrey I.; Nikonov, Anton Yu.; Alfyorova, Ekaterina A.

doi:10.3390/cryst10080666

Open AccessArticle

Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study

¹

TSU Tomsk State University, Lenin av. 36, 634050 Tomsk, Russia

²

ISPMS Institute of Strength Physics and Material Science SB RAS, Akademicheskii pr. 2/4, 634055 Tomsk, Russia

³

TPU National Research Tomsk Polytechnic University, Lenin av. 30, 634050 Tomsk, Russia

^*

Author to whom correspondence should be addressed.

Crystals 2020, 10(8), 666; https://doi.org/10.3390/cryst10080666

Submission received: 23 June 2020 / Revised: 24 July 2020 / Accepted: 25 July 2020 / Published: 2 August 2020

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Abstract

An approach to the study of the mechanisms of shear deformation in the bulk of face centered cubic (FCC) single crystals based on molecular dynamics simulation is proposed. Similar shear patterns obtained experimentally, and in simulations, allow consideration of the effect of crystallographic and geometric factors on deformation mechanisms. Deformation of <001> single-crystal samples in the form of tetragonal prisms with {110} and {100} lateral faces and different height-to-width ratios was studied. The simulation showed that the sample vertices are the preferential sites for shear initiation. It was found that the formation of deformation domains and interaction of shear planes are caused by the geometry of shear planes in the bulk of the single crystal, i.e., by their location in relation to basic stress concentrators and by their orientations relative to the lateral faces. The deformation patterns obtained in the simulations were in good agreement with those observed in the experiments. The fractions of sliding dislocations and dislocation barriers were determined for different materials, taking into account the crystallographic and geometric factors.

Keywords: single crystal; shear; geometric factors; molecular dynamics simulation; deformation development

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MDPI and ACS Style

Lychagin, D.V.; Dmitriev, A.I.; Nikonov, A.Y.; Alfyorova, E.A. Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study. Crystals 2020, 10, 666. https://doi.org/10.3390/cryst10080666

AMA Style

Lychagin DV, Dmitriev AI, Nikonov AY, Alfyorova EA. Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study. Crystals. 2020; 10(8):666. https://doi.org/10.3390/cryst10080666

Chicago/Turabian Style

Lychagin, Dmitry V., Andrey I. Dmitriev, Anton Yu. Nikonov, and Ekaterina A. Alfyorova. 2020. "Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study" Crystals 10, no. 8: 666. https://doi.org/10.3390/cryst10080666

APA Style

Lychagin, D. V., Dmitriev, A. I., Nikonov, A. Y., & Alfyorova, E. A. (2020). Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study. Crystals, 10(8), 666. https://doi.org/10.3390/cryst10080666

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Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study

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