Towards a Correlation of Friction and Wear in Amorphous Materials

• Applicant: Professor Dr. Lars Pastewka
• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Mechanical Properties of Metallic Materials and their Microstructural Origins
• Term: from 2014 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 258153560

• Final Report Year: 2023

Final Report Abstract

Engineering surfaces deform under external load, e.g. when two bodies come into contact. This deformation contributes significantly to energy dissipation during frictional processes. In this project, viscoelastic and plastic dissipation channels for selected model material systems were investigated using theoretical methods. For this purpose, molecular models were constructed on the smallest scale, which were transferred to larger length scales via parameterization of viscoelastic and plastic material models. Boundary element methods were further developed for modeling on relevant technical scales. The results obtained allow insights into dissipation channels and the relative contributions of plasticity, viscoelasticity and instabilities to macroscopic energy dissipation in dry frictional contacts.

Publications

• Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane. Physical Review Letters, 115(13).
  Kermode, James R.; Gleizer, Anna; Kovel, Guy; Pastewka, Lars; Csányi, Gábor; Sherman, Dov & De Vita, Alessandro
  
• Activation and mechanochemical breaking of C–C bonds initiate wear of diamond (110) surfaces in contact with silica. Carbon, 98, 474-483.
  Peguiron, Anke; Moras, Gianpietro; Walter, Michael; Uetsuka, Hiroshi; Pastewka, Lars & Moseler, Michael
  
• Boundary lubrication of heterogeneous surfaces and the onset of cavitation in frictional contacts. Science Advances, 2(3).
  Savio, Daniele; Pastewka, Lars & Gumbsch, Peter
  
• Contact area of rough spheres: Large scale simulations and simple scaling laws. Applied Physics Letters, 108(22).
  Pastewka, Lars & Robbins, Mark O.
  
• Elasticity limits structural superlubricity in large contacts. Physical Review B, 93(12).
  Sharp, Tristan A.; Pastewka, Lars & Robbins, Mark O.
  
• Molecular Dynamic Simulation of Collision-Induced Third-Body Formation in Hydrogen-Free Diamond-Like Carbon Asperities. Tribology Letters, 63(2).
  von Lautz, Julian; Pastewka, Lars; Gumbsch, Peter & Moseler, Michael
  
• Offset-correctedΔ-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids. Physical Review B, 94(4).
  Walter, Michael; Moseler, Michael & Pastewka, Lars
  
• Quantitative characterization of surface topography using spectral analysis. Surface Topography: Metrology and Properties, 5(1), 013001.
  Jacobs, Tevis D. B.; Junge, Till & Pastewka, Lars
  
• Scale- and load-dependent friction in commensurate sphere-on-flat contacts. Physical Review B, 96(15).
  Sharp, Tristan A.; Pastewka, Lars; Lignères, Vincent L. & Robbins, Mark O.
  
• Amorphous nickel nanophases inducing ferromagnetism in equiatomic Ni Ti alloy. Acta Materialia, 161, 47-53.
  Chellali, M.R.; Nandam, S.H.; Li, S.; Fawey, M.H.; Moreno-Pineda, E.; Velasco, L.; Boll, T.; Pastewka, L.; Kruk, R.; Gumbsch, P. & Hahn, H.
  
• Atomic-scale simulation of structure and mechanical properties of Cu1−xAgx|Ni multilayer systems. Acta Materialia, 150, 236-247.
  Gola, Adrien; Gumbsch, Peter & Pastewka, Lars
  
• Characterization of small-scale surface topography using transmission electron microscopy. Surface Topography: Metrology and Properties, 6(4), 045004.
  Khanal, Subarna R.; Gujrati, Abhijeet; Vishnubhotla, Sai Bharadwaj; Nowakowski, Pawel; Bonifacio, Cecile S.; Pastewka, Lars & Jacobs, Tevis D. B.
  
• Chemical aging of large-scale randomly rough frictional contacts. Physical Review E, 98(2).
  Li, Zhuohan; Pastewka, Lars & Szlufarska, Izabela
  
• Combining TEM, AFM, and Profilometry for Quantitative Topography Characterization Across All Scales. ACS Applied Materials & Interfaces, 10(34), 29169-29178.
  Gujrati, Abhijeet; Khanal, Subarna R.; Pastewka, Lars & Jacobs, Tevis D. B.
  
• Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory. Chemistry of Materials, 30(21), 7438-7445.
  Deringer, Volker L.; Caro, Miguel A.; Jana, Richard; Aarva, Anja; Elliott, Stephen R.; Laurila, Tomi; Csányi, Gábor & Pastewka, Lars
  
• Contact mechanics of graphene-covered metal surfaces. Applied Physics Letters, 112(6).
  Klemenz, Andreas; Gola, Adrien; Moseler, Michael & Pastewka, Lars
  
• Embedded atom method potential for studying mechanical properties of binary Cu–Au alloys. Modelling and Simulation in Materials Science and Engineering, 26(5), 055006.
  Gola, Adrien & Pastewka, Lars
  
• Molecular probes reveal deviations from Amontons’ law in multi-asperity frictional contacts. Nature Communications, 9(1).
  Weber, B.; Suhina, T.; Junge, T.; Pastewka, L.; Brouwer, A. M. & Bonn, D.
  
• Numerical Simulations and Validation of Contact Mechanics in a Granodiorite Fracture. Rock Mechanics and Rock Engineering, 51(9), 2805-2824.
  Kling, Tobias; Vogler, Daniel; Pastewka, Lars; Amann, Florian & Blum, Philipp
  
• Shear melting of silicon and diamond and the disappearance of the polyamorphic transition under shear. Physical Review Materials, 2(8).
  Moras, Gianpietro; Klemenz, Andreas; Reichenbach, Thomas; Gola, Adrien; Uetsuka, Hiroshi; Moseler, Michael & Pastewka, Lars
  
• The origin of surface microstructure evolution in sliding friction. Scripta Materialia, 153, 63-67.
  Greiner, Christian; Liu, Zhilong; Schneider, Reinhard; Pastewka, Lars & Gumbsch, Peter
  
• Correlations of non-affine displacements in metallic glasses through the yield transition. Journal of Physics: Materials, 2(4), 045006.
  Jana, Richard & Pastewka, Lars
  
• Glass formation by severe plastic deformation of crystalline Cu|Zr nano-layers. Acta Materialia, 165, 577-586.
  Li, Suzhi; Pastewka, Lars & Gumbsch, Peter
  
• Scratching Cu|Au Nanolaminates. Lubricants, 7(5), 44.
  Gola, Adrien & Pastewka, Lars
  
• Structural and elastic properties of amorphous carbon from simulated quenching at low rates. Modelling and Simulation in Materials Science and Engineering, 27(8), 085009.
  Jana, Richard; Savio, Daniele; Deringer, Volker L & Pastewka, Lars
  
• Surface flaws control strain localization in the deformation of Cu|Au nanolaminate pillars. MRS Communications, 9(3), 1067-1071.
  Gola, Adrien; Zhang, Guang-Ping; Pastewka, Lars & Schwaiger, Ruth
  
• Constitutive relations for plasticity of amorphous carbon. Journal of Physics: Materials, 3(3), 035005.
  Jana, Richard; von Lautz, Julian; Khosrownejad, S Mostafa; Andrews, W Beck; Moseler, Michael & Pastewka, Lars
  
• Pattern formation during deformation of metallic nanolaminates. Physical Review Materials, 4(1).
  Gola, Adrien; Schwaiger, Ruth; Gumbsch, Peter & Pastewka, Lars
  
• The emergence of small-scale self-affine surface roughness from deformation. Science Advances, 6(7).
  Hinkle, Adam R.; Nöhring, Wolfram G.; Leute, Richard; Junge, Till & Pastewka, Lars
  
• Distribution of Gaps and Adhesive Interaction Between Contacting Rough Surfaces. Tribology Letters, 69(3).
  Monti, Joseph M.; Sanner, Antoine & Pastewka, Lars
  
• Green's function method for dynamic contact calculations. Physical Review E, 103(5).
  Monti, Joseph M.; Pastewka, Lars & Robbins, Mark O.
  
• Solid-Phase Silicon Homoepitaxy via Shear-Induced Amorphization and Recrystallization. Physical Review Letters, 127(12).
  Reichenbach, Thomas; Moras, Gianpietro; Pastewka, Lars & Moseler, Michael
  
• Contact.engineering—Create, analyze and publish digital surface twins from topography measurements across many scales. Surface Topography: Metrology and Properties, 10(3), 035032.
  Röttger, Michael C.; Sanner, Antoine; Thimons, Luke A.; Junge, Till; Gujrati, Abhijeet; Monti, Joseph M.; Nöhring, Wolfram G.; Jacobs, Tevis D. B. & Pastewka, Lars
  
• Fractal geometry of contacting patches in rough elastic contacts. Journal of the Mechanics and Physics of Solids, 160, 104797.
  Monti, Joseph M.; Pastewka, Lars & Robbins, Mark O.
  
• Nonequilibrium plastic roughening of metallic glasses yields self-affine topographies with strain-rate and temperature-dependent scaling exponents. Physical Review Materials, 6(7).
  Nöhring, Wolfram G.; Hinkle, Adam R. & Pastewka, Lars
  
• Surface topography as a material parameter. MRS Bulletin, 47(12), 1205-1210.
  Jacobs, Tevis D. B. & Pastewka, Lars
  
• Analytic elastic coefficients in molecular calculations: Finite strain, nonaffine displacements, and many-body interatomic potentials. Physical Review Materials, 7(7).
  Grießer, Jan; Frérot, Lucas; Oldenstaedt, Jonas A.; Müser, Martin H. & Pastewka, Lars
  
• Entropic stress of grafted polymer chains in shear flow. The Journal of Chemical Physics, 159(9).
  Mees, Jan; O’Connor, Thomas C. & Pastewka, Lars
  
• Molecular Mechanisms of Self-mated Hydrogel Friction. Tribology Letters, 71(3).
  Mees, Jan; Simič, Rok; O’Connor, Thomas C.; Spencer, Nicholas D. & Pastewka, Lars
  
• Yielding under compression and the polyamorphic transition in silicon. Physical Review Materials, 7(5).
  Grießer, Jan; Moras, Gianpietro & Pastewka, Lars