Molecular dynamics simulations as a way to investigate the local physics of contact mechanics: A comparison between experimental data and numerical results

Journal of Physics D: Applied Physics

Volumn 43, Issue 45, 2010, Pages

  Solar, M ^a   Meyer, H ^a   Gauthier, C ^a   Benzerara, O ^a   Pelletier, H ^a   Schirrer, R ^a   Baschnagel, J ^a  

^a INSTITUT CHARLES SADRON   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS POLYMERS; CONICAL INDENTATION; CONTACT MECHANICS; EPOXY MATERIAL; EXPERIMENTAL DATA; GLASS TRANSITION TEMPERATURE; INDENTATION RATE; LOAD CONTROL; MD SIMULATION; MECHANICAL ANALYSIS; MOLECULAR DYNAMICS SIMULATIONS; NANOINDENTATION TESTS; NUMERICAL RESULTS;

DYNAMICS; GLASS TRANSITION; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS;

POLYMER FILMS;

EID: 78249240418     PISSN: 00223727     EISSN: 13616463     Source Type: Journal    
DOI: 10.1088/0022-3727/43/45/455406     Document Type: Article

References (46)

1. Gauthier C, Lafaye S and Schirrer R 2001 Elastic recovery of a scratch in a polymeric surface: experiments and analysis Tribol. Int. 34 469-79
2. Lafaye S, Gauthier C and Schirrer R 2006 Analysis of the apparent friction of polymeric surfaces J. Mater. Sci. 41 6441-52
3. Pelletier H, Gauthier C and Schirrer R 2008 Experimental and finite-element analysis of scratches on amorphous polymeric surfaces Proc. IMechE Part J: J. Eng. Tribol. 222
4. Oliver W C and Pharr G M 2004 Measurement of hardness and elastic modulus by instrumented indentation: advance in understanding and refinements to methodology J. Mater. Res. 19 3-20
5. Cuenot S, Fretigny C, Demoustier-Champagne S and Nysten B 2003 Measurement of elastic modulus of nanotubes by resonant contact atomic force microscopy J. Appl. Phys. 93 5650-5
6. Charrault E 2007 Analyse mécanique et physico-chimique de la relation entre le frottement et l'adhésion PhD Thesis in Polymer Physics Strasbourg (France): thesis UdS
7. Briscoe B J 1986 Friction and Wear of Polymer Composites ed K Friedrich (Composite Materials Series vol 1) (Amsterdam: Elsevier)
8. Chen N, Maeda N, Tirrell M and Israelachvili J 2005 Adhesion and friction of polymer surfaces: the effect of chain ends Macromolecules 38 3491-503
9. Léger L, Hervet H and Bureau L 2006 Friction mechanisms at polymer-solid interfaces C. R. Chim. 9 80-9
10. Lemaitre J and Chaboche J L 1988 Mechanics of Solid Materials (Paris: Dunod)
11. Yashiro K, Itob T and Tomita Y 2003 Molecular dynamics simulation of deformation behavior in amorphous polymer: nucleation of chain entanglements and network structure under uniaxial tension Int. J. Mech. Sci. 45 1863-76
12. Tsamados M, Tanguy A, Goldenberg C and Barrat J L 2009 Local elasticity map and plasticity in a model Lennard-Jones glass Phys. Rev. E 80 026112
13. Makke A, Perez M, Lame O and Barrat J L 2009 Mechanical testing of glassy and rubbery polymers in numerical simulations: Role of boundary conditions in tensile stress experiments J. Chem. Phys. 131 014904
14. Badro J, Barrat J L and Gillet P 1996 Numerical simulation of α-quartz under nonhydrostatic compression: memory glass and five-coordinated crystalline phases Phys. Rev. Lett. 76 772-5
15. Vladkov M and Barrat J L 2006 Linear and nonlinear viscoelasticity of a model unentangled polymer melt: molecular dynamics and rouse modes analysis Macromol. Theory Simul. 15 252-62
16. Szlufarska I, Chandross M and Carpick R W 2008 Recent advances in single-asperity nanotribology J. Phys. D: Appl. Phys. 41 123001
17. Chandross M, Lorenz C D, Stevens M J and Grest G S 2008 Simulations of nanotribology with realistic probe tip models Langmuir 24 1240-6
18. Luan B Q, Hyun S, Molinari J F, Bernstein N and Robbins M O 2006 Multiscale modeling of two-dimensional contacts Phys. Rev. E 74 046710
19. Yang C and Persson B N J 2008 Molecular dynamics study of contact mechanics: contact area and interfacial separation from small to full contact Phys. Rev. Lett. 100 024303
20. Pätzold G, Linke A, Hapke T and Heermann D W 1997 Computer simulation of nano-indentation into polymer films Thin Solids Films 295 199-205
21. Pätzold G, Hapke T, Linke A and Heermann D W 1997 Deformation of polymer films by bending forces Z. Phys. B 104 513-21
22. Yashiro K, Furuta A and Tomita Y 2006 Nanoindentation on crystal/amorphous polyethylene: molecular dynamics study Comput. Mater. Sci. 38 136-43 (Pubitemid 44430242)
23. Lee W-J, Ju S-P and Cheng C-H 2008 A molecular dynamics study of nanoindentation on a methyl methacrylate ultrathin film on a Au (1 1 1) substrate: interface and thickness effects Langmuir 24 13440-9
24. Zhang L C, Johnson K L and Cheong W C D 2001 A molecular dynamics study of scale effects on the friction of single-asperity contacts Tribol. Lett. 10 23-28
25. Yiapanis G, Henry D J, Evans E and Yarovsky I 2010 Simulations of nanoindentation of polymer surfaces: effects of surface cross-linking on adhesion and hardness J. Phys. Chem. C 114 478-86
26. Plimpton S 1995 Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 117 1-19
27. Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Oxford Science Publications)
28. Frenkel D and Smit B 1996 Understanding Molecular Simulation from Algorithms to Applications (London: Academic)
29. Schnell B 2006 Etude par simulation numérique de la transition vitreuse et de l'état vitreux de polymères denses amorphes: propriétés mécaniques et phénomène de cavitation PhD Thesis in Polymer Physics Strasbourg (France): thesis UdS
30. Everaers R, Sukumaran S K, Grest G S, Svaneborg C, Sivasubramanian A and Kremer K 2004 Rheology and microscopic topology of entangled polymeric liquids Science 303 823-6
31. Soddemann T, Dünweg B and Kremer K 2003 Dissipative particle dynamics: A useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations Phys. Rev. E 68 046702
32. Nose S 1984 A unified formulation of the constant temperature molecular dynamics method J. Chem. Phys. 81 511-9
33. Bennemann C, Paul W, Binder K and Dünweg B 1998 Molecular-dynamics simulations of the thermal glass transition in polymer melts: α-relaxation behavior Phys. Rev. E 57 843-51
34. Peter S, Meyer H and Baschnagel J 2006 Thickness-dependent reduction of the glass-transition temperature in thin polymer films with a free surface J. Polym. Sci. B 44 2951-67
35. Peter S, Napolitano S, Meyer H, Wübbenhorst M and Baschnagel J 2008 Modeling dielectric relaxation in polymer glass simulations dynamics in the bulk and in supported polymer films Macromolecules 41 7729-43
36. Bucaille J L 2001 Simulation numérique de l'indentation et de la rayure des verres organiques PhD Thesis in Materials Science Ecole Nationale Supérieure des Mines de Paris, France
37. Ngan A H W, Wang H T, Tang B and Sze K Y 2005 Correcting power-law viscoelastic effects in elastic modulus measurement using depth-sensing indentation Int. J. Solids Struct. 42 1831-46
38. Bucaille J L, Felder E and Hochstetter G 2002 Identification of the viscoplastic behavior of a polycarbonate based on experiments and numerical modeling of the nano-indentation test J. Mater. Sci. 37 3999-4011
39. Kermouche G, Loubet J L and Bergheau J M 2007 Cone indentation of time-dependent materials: the effects of the indentation strain rate Mech. Mater. 39 24-38
40. Cheng Y-T and Cheng C-M 2004 Scaling, dimensional analysis, and indentation measurements Mater. Sci. Eng. R 44 91-149
41. Johnson K L 1985 Contact Mechanics (Cambridge: Cambridge University Press)
42. Papakonstantopoulos G J, Doxastakis M, Nealey P F, Barrat J-L and de Pablo J J 2007 Calculation of local mechanical properties of filled polymers Phys. Rev. E 75 031803
43. Farago O and Kantor Y 2000 Fluctuation formalism for elastic constants in hard-spheres-and-tethers systems Phys. Rev. E 61 2478-89
44. Lutsko J F 1988 Stress and elastic constants in anisotropic solids: molecular dynamics techniques J. Appl. Phys. 64 1152
45. Lutsko J F 1989 Generalized expressions for the calculation of elastic constants by computer simulation J. Appl. Phys. 65 2991
46. Workum K V and de Pablo J J 2003 Improved simulation method for the calculation of the elastic constants of crystalline and amorphous systems using strain fluctuations Phys. Rev. E 67 011505