Nucleation of Frank Dislocation during the Squeeze-Out Process in Boundary Lubrication: A Molecular Dynamics Study

Xu, Rong-Guang; Xiang, Yuan; Zhang, Gunan; Rao, Qi; Leng, Yongsheng

doi:10.3390/ma15030997

Nucleation of Frank Dislocation during the Squeeze-Out Process in Boundary Lubrication: A Molecular Dynamics Study

Journal Article · Wed Jan 26 23:00:00 EST 2022 · Materials

DOI:https://doi.org/10.3390/ma15030997· OSTI ID:1983122

^[1]; ^[1]; ^[1]; Rao, Qi ^[1]; Leng, Yongsheng ^[1]

George Washington Univ., Washington, DC (United States)

Liquid–vapor molecular dynamics (LVMD) simulations are performed to reinvestigate the phase transition and solvation force oscillation behavior of a simple argon liquid film confined between two solid surfaces. Our simulations present a novel scenario in which the n → n – 1 layering transitions are accompanied by the formation, climb, and annihilation of Frank partial dislocations during the squeeze-out process under compression. This is indicated by the splitting of the repulsive peaks in the solvation force profile. The detailed analysis reveals that the formation–climb–annihilation mechanism of Frank dislocation occurs during approach and disappears during receding, which would result in force hysteresis. In combination with our recent works, this study provides new insights into the physical property of nanoconfined lubricant films in boundary lubrication.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1983122

Journal Information:: Materials, Journal Name: Materials Journal Issue: 3 Vol. 15; ISSN 1996-1944

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (35)

Introduction to Dislocations Hull, D.; Bacon, D. J. Materials Today, Vol. 14, Issue 10 https://doi.org/10.1016/S1369-7021(11)70217-6	journal	October 2011
Reassessment of Solidification in Fluids Confined between Mica Sheets Zhu, Yingxi; Granick, Steve Langmuir, Vol. 19, Issue 20 https://doi.org/10.1021/la035155+	journal	September 2003
Reply to Comment on Reassessment of Solidification in Fluids Confined between Mica Sheets Granick, Steve; Zhu, Yingxi; Lin, Zhiqun Langmuir, Vol. 22, Issue 5 https://doi.org/10.1021/la052372x	journal	February 2006
Nanotribology: friction, wear and lubrication at the atomic scale Bhushan, Bharat; Israelachvili, Jacob N.; Landman, Uzi Nature, Vol. 374, Issue 6523 https://doi.org/10.1038/374607a0	journal	April 1995
Atomistic mechanisms governing elastic limit and incipient plasticity in crystals Li, Ju; Van Vliet, Krystyn J.; Zhu, Ting Nature, Vol. 418, Issue 6895 https://doi.org/10.1038/nature00865	journal	July 2002
The nonlinear nature of friction Urbakh, Michael; Klafter, Joseph; Gourdon, Delphine Nature, Vol. 430, Issue 6999 https://doi.org/10.1038/nature02750	journal	July 2004
Probing the limits of metal plasticity with molecular dynamics simulations Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas Nature, Vol. 550, Issue 7677 https://doi.org/10.1038/nature23472	journal	September 2017
Direct measurement of structural forces between two surfaces in a nonpolar liquid Horn, Roger G.; Israelachvili, Jacob N. The Journal of Chemical Physics, Vol. 75, Issue 3 https://doi.org/10.1063/1.442146	journal	August 1981
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Simple liquids confined to molecularly thin layers. I. Confinement-induced liquid-to-solid phase transitions Klein, Jacob; Kumacheva, Eugenia The Journal of Chemical Physics, Vol. 108, Issue 16 https://doi.org/10.1063/1.476114	journal	April 1998
A comparative study by the grand canonical Monte Carlo and molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films Leng, Yongsheng; Xiang, Yuan; Lei, Yajie The Journal of Chemical Physics, Vol. 139, Issue 7 https://doi.org/10.1063/1.4818536	journal	August 2013
Solvation force simulations in atomic force microscopy Xu, Rong-Guang; Leng, Yongsheng The Journal of Chemical Physics, Vol. 140, Issue 21 https://doi.org/10.1063/1.4879657	journal	June 2014
Contact stiffness and damping of liquid films in dynamic atomic force microscope Xu, Rong-Guang; Leng, Yongsheng The Journal of Chemical Physics, Vol. 144, Issue 15 https://doi.org/10.1063/1.4945713	journal	April 2016
Computational simulations of solvation force and squeezing out of dodecane chain molecules in an atomic force microscope Xu, Rong-Guang; Xiang, Yuan; Leng, Yongsheng The Journal of Chemical Physics, Vol. 147, Issue 5 https://doi.org/10.1063/1.4996886	journal	August 2017
On the shear dilation of polycrystalline lubricant films in boundary lubricated contacts Xu, Rong-Guang; Xiang, Yuan; Papanikolaou, Stefanos The Journal of Chemical Physics, Vol. 152, Issue 10 https://doi.org/10.1063/1.5144296	journal	March 2020
On the question of whether lubricants fluidize in stick–slip friction Rosenhek-Goldian, Irit; Kampf, Nir; Yeredor, Arie Proceedings of the National Academy of Sciences, Vol. 112, Issue 23 https://doi.org/10.1073/pnas.1505609112	journal	May 2015
On the conformational state of molecules in molecularly thin shearing films Israelachvili, Jacob N.; Drummond, Carlos Proceedings of the National Academy of Sciences, Vol. 112, Issue 36 https://doi.org/10.1073/pnas.1510758112	journal	August 2015
Scrutinizing evidence of no dilatancy upon stick–slip of confined fluids Jee, Ah-Young; Lou, Kai; Granick, Steve Proceedings of the National Academy of Sciences, Vol. 112, Issue 36 https://doi.org/10.1073/pnas.1511129112	journal	August 2015
Reply to Jee et al. and Israelachvili and Drummond: Lubricant films do not fluidize in intermittent stick-slip friction Rosenhek-Goldian, Irit; Kampf, Nir; Yeredor, Arie Proceedings of the National Academy of Sciences, Vol. 112, Issue 36 https://doi.org/10.1073/pnas.1511648112	journal	August 2015
Squeezing and stick–slip friction behaviors of lubricants in boundary lubrication Xu, Rong-Guang; Leng, Yongsheng Proceedings of the National Academy of Sciences, Vol. 115, Issue 26 https://doi.org/10.1073/pnas.1805569115	journal	June 2018
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data Stukowski, Alexander; Albe, Karsten Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 8 https://doi.org/10.1088/0965-0393/18/8/085001	journal	September 2010
Automated identification and indexing of dislocations in crystal interfaces Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 8 https://doi.org/10.1088/0965-0393/20/8/085007	journal	October 2012
Robust structural identification via polyhedral template matching Larsen, Peter Mahler; Schmidt, Søren; Schiøtz, Jakob Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 5 https://doi.org/10.1088/0965-0393/24/5/055007	journal	May 2016
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Dislocation nucleation and defect structure during surface indentation Kelchner, Cynthia L.; Plimpton, S. J.; Hamilton, J. C. Physical Review B, Vol. 58, Issue 17 https://doi.org/10.1103/PhysRevB.58.11085	journal	November 1998
Force oscillation and phase transition of simple fluids under confinement Lei, Yajie; Leng, Yongsheng Physical Review E, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevE.82.040501	journal	October 2010
Stick-Slip Friction and Energy Dissipation in Boundary Lubrication Lei, Yajie; Leng, Yongsheng Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/PhysRevLett.107.147801	journal	September 2011
Glasslike Transition of a Confined Simple Fluid Demirel, A. Levent; Granick, Steve Physical Review Letters, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevLett.77.2261	journal	September 1996
The Friction and Lubrication of Solids Bowden, F. P.; Tabor, D.; Palmer, Frederic American Journal of Physics, Vol. 19, Issue 7 https://doi.org/10.1119/1.1933017	journal	October 1951
Origin of Stick-Slip Motion in Boundary Lubrication Thompson, P. A.; Robbins, M. O. Science, Vol. 250, Issue 4982 https://doi.org/10.1126/science.250.4982.792	journal	November 1990
Motions and Relaxations of Confined Liquids Granick, S. Science, Vol. 253, Issue 5026 https://doi.org/10.1126/science.253.5026.1374	journal	September 1991
Confinement-Induced Phase Transitions in Simple Liquids Klein, J.; Kumacheva, E. Science, Vol. 269, Issue 5225 https://doi.org/10.1126/science.269.5225.816	journal	August 1995
Computational Simulations of Nanoconfined Argon Film through Adsorption–Desorption in a Uniform Slit Pore Xu, Rong-Guang; Rao, Qi; Xiang, Yuan Coatings, Vol. 11, Issue 2 https://doi.org/10.3390/coatings11020177	journal	February 2021
A Molecular Dynamics Simulations Study of the Influence of Prestrain on the Pop-In Behavior and Indentation Size Effect in Cu Single Crystals Xu, Rong-Guang; Song, Hengxu; Leng, Yongsheng Materials, Vol. 14, Issue 18 https://doi.org/10.3390/ma14185220	journal	September 2021

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Frank dislocation
lubrication
molecular dynamics
nanotribology
phase transition

Nucleation of Frank Dislocation during the Squeeze-Out Process in Boundary Lubrication: A Molecular Dynamics Study

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