Abstract
The work is a molecular dynamics study of the peculiarities of local structural transformations in a copper crystallite at the atomic level in contact interaction of various types: shear loading of perfectly conjugate surfaces, local shear loading and nanoindentation. Interatomic interaction is described in the framework of the embedded atom method. It is shown that initial accommodation of the loaded crystallite proceeds through local structural transformations giving rise to higher-rank defects such as dislocations, stacking faults, interfaces, etc. In further plastic deformation, the structural defects propagate from the contact zone to the crystallite bulk. The egress of structural defects to a free surface causes deformation of the model crystallite. The deformation pattern can evolve, depending on the loading conditions, with a change in crystallographic orientation of the crystallite near the contact zone, generation of misoriented nano-sized regions, and eventually formation of a stable nanostructural state. The obtained results allow conceptually new understanding of the nature of defect generation in a crystalline structure during the nucleation and development of plastic deformation in loaded materials.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
V.E. Panin, V.A. Likhachev, and Yu.V. Grinyaev, Structural Levels of Deformation in Solids, Nauka, Novosibirsk, 1985 (in Russian).
V.E. Panin and V.E. Egorushkin, Deformable solid as a nonlinear hierarchically organized system, Phys. Mesomech., 14, No. 5–6 (2011) 207.
Yu.V. Grinyaev, S.G. Psakhie, and N.V. Chertova, Phase space of solids under deformation, Phys. Mesomech., 11, No. 5–6 (2008) 228.
S.G. Psakhie, G.P. Ostermeyer, A.I. Dmitriev, E.V. Shilko, A.Yu. Smo-lin, and S.Yu. Korostelev, Method of movable cellular automata as a new trend of discrete computational mechanics. I. Theoretical description, Phys. Mesomech., 3, No. 2 (2000) 5.
S.G. Psakhie, Y. Horie, G.-P. Ostermeyer, et al., Movable cellular automata method for simulating materials with mesostructure, Theor. Appl. Fract. Mech., 37, No. 1–3 (2001) 311.
V.L. Popov, S.G. Psakhie, E.V. Shilko, and A.I. Dmitriev, Quasi-fluid nano-layers at the interface between rubbing bodies: Simulation by movable cellular automata, Wear, 254, No. 9 (2003) 901.
A.I. Dmitriev, A.Yu. Smolin, M. Schargott, VL. Popov, and S.G. Psakhie, A multilevel computer simulation of friction and wear by numerical methods of discrete mechanics and aphenomenological theory, Phys. Mesomech., 12, No. 1–2 (2009) 11.
S.G. Psakhie, M.A. Chertov, and E.V. Shilko, Interpretation of the parameters of the method of movable cellular automata on the basis of continuum description, Phys. Mesomech., 3, No. 3 (2000) 89.
M. Rieth, Nano-Engineering in Science and Technology: An Introduction to the World of Nano-Design, World Scientific Pub., London, 2003.
V. E. Rubtsov, S. G. Psakh’e, and A. V. Kolubaev, Study of the formation of contact between rough surfaces based on the particle method, Tech. Phys. Lett, 1998, 24, No. 3, 178.
I.G. Goraycheva, Mechanics of Frictional Interaction, Nauka, Moscow, 2001 (in Russian).
S.J. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys., 117 (1995) 1.
Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, Interatomic potentials for monoatomic metals from experimental data and ab initio calculations, Phys. Rev. B, 59, No. 5 (1999) 3393.
H. van Swygenhoven, M. Spaczer, A. Caro, and D. Farkas, Competing plastic deformation mechanisms in nanophase metals, Phys. Rev. B, 60 (1999) 22.
S.G. Psakhie, K.P Zolnikov, D.S. Kryzhevich, and A.G. Lipnitskii, On structural defect generation induced by thermal fluctuations in materials with a perfect lattice under dynamic loading, Phys. Lett. A, 349 (2006) 509.
S.G. Psakhie, K.P. Zolnikov, and D.S. Kryzhevich, Elementary atomistic mechanism of crystal plasticity, Phys. Lett. A, 367 (2007) 250.
A. Gouldstone, N. Chollacoop, M. Dao, J. Li, A.M. Minor, and YL. Shen, Indentation across size scales and disciplines: Recent developments in experimentation and modeling, Acta Mater., 55 (2007) 4015.
R.E. Miller and D. Rodney, On the nonlocal nature of dislocation nucleation during nanoindentation, J. Mech. Phys. Solids, 56 (2008) 1203.
T.J. Delph and J.A. Zimmerman, Prediction of instabilities at the atomic scale, Model. Simul. Mater. Sci. Eng., 18 (2010) 045008.
D. Saraev and R.E. Miller, Atomic-scale simulations of nanoindentation-induced plasticity in copper crystals with nanometer-sized nickel coatings, Acta Mater., 54, No. 1 (2006) 161.
A.V. Bolesta and V.M. Fomin, Molecular dynamics simulation of sphere indentation in a thin copper film, Phys. Mesomech., 12, No. 3–4 (2009) 117.
P. Berke, E. Tarn, M.-P. Delplancke-Ogletree, and T.J. Massart, Study of the rate-dependent behavior of pure nickel in conical nanoindentation through numerical simulation coupled to experiments, Mech. Mater., 41 (2009) 154.
I. Szlufarska, Atomistic simulations of nanoindentation, Mater. Today, 9 (2006) 42.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © S.G. Psakhie, K.P. Zolnikov, A.I. Dmitriev, D.S. Kryzhevich, A.Yu. Nikonov, 2012, published in Fiz. Mezomekh., 2012, Vol. 15, No. 1, pp. 23–31.
Distributed worldwide by Springer.
Rights and permissions
About this article
Cite this article
Psakhie, S.G., Zolnikov, K.P., Dmitriev, A.I. et al. Local structural transformations in the fcc lattice in various contact interaction. Molecular dynamics study. Phys Mesomech 15, 147–154 (2012). https://doi.org/10.1134/S1029959912020026
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1029959912020026