Molecular Modeling and Multiscaling Issues for Electronic Material Applications pp 133-148 | Cite as
Establishment of the Mesoscale Parameters for Separation: A Nonequilibrium Molecular Dynamics Model
Abstract
Polymer-metal interfacial adhesion is one of the most important phenomena in the field of science and technology [1, 2]. The adhesion technology has been widely applied, both structurally and functionally, in industries such as electronic packaging and advanced composites. Prediction of the interfacial properties of the joint materials during their service life has been a concern of the product reliability [3, 4]. The conventional method, which involves continuum fracture mechanics, requires the analysis of stresses well behind the crack tip processing zone. As the feature size of the electronic products or the filler size of the composite approaches nanoscale, the processing zone size becomes dominant within the analyzed structure. Thus, the applicability of fracture mechanics becomes problematic.
Keywords
Interaction Energy Displacement Rate Model Size Equilibrium Distance Copper LayerNotes
Acknowledgements
The work is financed by the European Commission under project NanoInterface (NMP-2008-214371).
References
- 1.Kinloch AJ. Adhesion and adhesives: science and technology. London: Springer; 1987.CrossRefGoogle Scholar
- 2.Mittal K. Interfacial chemistry and adhesion: recent developments and prospects. Pure Appl Chem. 1980;52:5.CrossRefGoogle Scholar
- 3.Hinton MJ, Kaddour A, Soden PD. Failure criteria in fibre reinforced polymer composites: the world-wide failure exercise. San Diego: Elsevier Science; 2004.Google Scholar
- 4.Pecht M. Integrated circuit, hybrid, and multichip module package design guidelines: a focus on reliability. New York: Wiley-Interscience; 1994.Google Scholar
- 5.Duong HM, Yamamoto N, Bui K, Papavassiliou DV, Maruyama S, Wardle BL. Morphology effects on nonisotropic thermal conduction of aligned single-walled and multi-walled carbon nanotubes in polymer nanocomposites. J Phys Chem C. 2010;114:8851–60.CrossRefGoogle Scholar
- 6.Lin J, Zhang H, Chen Z, Zheng Y. Penetration of lipid membranes by gold nanoparticles: insights into cellular uptake, cytotoxicity, and their relationship. Washington, DC: ACS nano; 2010.Google Scholar
- 7.Patrick DL, Flanagan IV JF, Kohl P, Lynden-Bell RM. Atomistic molecular dynamics Simulations of chemical force microscopy. J Am Chem Soc. 2003;125:6762–73.CrossRefGoogle Scholar
- 8.Schall JD, Gao G, Harrison JA. Effects of Adhesion and Transfer Film Formation on the Tribology of Self-Mated DLC Contacts. J Phys Chem C. 2009;114:5321–30.CrossRefGoogle Scholar
- 9.Zheng Q, Xue Q, Yan K, Hao L, Li Q, Gao X. Investigation of molecular interactions between swnt and polyethylene/polypropylene/polystyrene/polyaniline molecules. J Phys Chem C. 2007;111:4628–35.CrossRefGoogle Scholar
- 10.Gall K, Horstemeyer M, Van Schilfgaarde M, Baskes M. Atomistic simulations on the tensile debonding of an aluminum-silicon interface. J Mech Phys Solids. 2000;48:2183–212.CrossRefMATHGoogle Scholar
- 11.Schuh CA, Lund AC. Atomistic basis for the plastic yield criterion of metallic glass. Nat Mater. 2003;2:449–52.CrossRefGoogle Scholar
- 12.Cao A, Wei Y. Atomistic simulations of the mechanical behavior of fivefold twinned nanowires. Phys Rev B. 2006;74:214108.CrossRefGoogle Scholar
- 13.Lee H, Larson RG. Coarse-grained molecular dynamics studies of the concentration and size dependence of fifth-and seventh-generation PAMAM dendrimers on pore formation in DMPC bilayer. J Phys Chem B. 2008;112:7778–84.CrossRefGoogle Scholar
- 14.Li S, Zhang X, Wang W. Coarse-grained model for mechanosensitive ion channels. J Phys Chem B. 2009;113:14431–8.CrossRefGoogle Scholar
- 15.McCarty J, Lyubimov I, Guenza M. Multiscale modeling of coarse-grained macromolecular liquids. J Phys Chem B. 2009;113:11876–86.CrossRefGoogle Scholar
- 16.Prytkova TR, Eryazici I, Stepp B, Nguyen SB, Schatz GC. DNA melting in small-molecule—DNA-hybrid dimer structures: experimental characterization and coarse-grained molecular dynamics simulations. J Phys Chem B. 2010;114:2627–34.CrossRefGoogle Scholar
- 17.Rossi G, Giannakopoulos I, Monticelli L, Rostedt NKJ, Puisto SR, Lowe C, et al. A MARTINI coarse-grained model of a thermoset polyester coating. Macromolecules. 2011;44:6198–208.CrossRefGoogle Scholar
- 18.Liao K, Li S. Interfacial characteristics of a carbon nanotube–polystyrene composite system. Appl Phys Lett. 2001;79:4225–7.CrossRefGoogle Scholar
- 19.Namilae S, Chandra N. Multiscale model to study the effect of interfaces in carbon nanotube-based composites. J Eng Mater Technol. 2005;127:222.CrossRefGoogle Scholar
- 20.Semoto T, Tsuji Y, Yoshizawa K. Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin. J Phys Chem C. 2011;115:11707–8.CrossRefGoogle Scholar
- 21.Iwamoto N. Modeling mechanical properties of an epoxy using particle dynamics, as parameterized through molecular modeling. Microelectron Reliab. 2011;51:1035–45.CrossRefGoogle Scholar
- 22.DeVane R, Klein ML, Chiu C, Nielsen SO, Shinoda W, Moore PB. Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data. J Phys Chem B. 2010;114:6386–93.CrossRefGoogle Scholar
- 23.Shelley JC, Shelley MY, Reeder RC, Bandyopadhyay S, Klein ML. A coarse grain model for phospholipid simulations. J Phys Chem B. 2001;105:4464–70.CrossRefGoogle Scholar
- 24.Yang S, Gao F, Qu J (2010) A study of highly crosslinked Epoxy Molding Compound and its interface with copper substrate by molecular dynamic simulations. In: 60th Electronic Components and Technology Conference (ECTC), Las Vegas, p 128–134Google Scholar
- 25.Leach AR. Molecular modelling: principles and applications. Boston: Addison-Wesley Longman Ltd.; 2001.Google Scholar
- 26.Holck O, Dermitzaki E, Wunderle B, Bauer J, Michel B, Reichl H (2010) Molecular modeling of a 3D-crosslinked epoxy resin and its interface to native SiO2—property prediction in microelectronic packaging. In: 60th Electronic Components and Technology Conference (ECTC), Las Vegas, p 135–143Google Scholar
- 27.Mielke SL, Belytschko T, Schatz GC. Nanoscale fracture mechanics. Annu Rev Phys Chem. 2007;58:185–209.CrossRefGoogle Scholar
- 28.Accelrys. Materials studio release notes, Release 5.0 ed, Accelrys Inc. 2009. www.accelrys.com.
- 29.Toth R, Ferrone M, Miertus S, Chiellini E, Fermeglia M, Pricl S. Structure and energetics of biocompatible polymer nanocomposite systems: a molecular dynamics study. Biomacromolecules. 2006;7:1714–9.CrossRefGoogle Scholar
- 30.Prathab B, Subramanian V, Aminabhavi T. Molecular dynamics simulations to investigate polymer-polymer and polymer-metal oxide interactions. Polymer. 2007;48:409–16.CrossRefGoogle Scholar
- 31.Kisin S, Vukic JB, van der Varst PGT, Gijsbertus de With, Koning CE (2007) Estimating the polymer-metal work of adhesion from molecular dynamics simulations. Chem Mater 19:903–907Google Scholar
- 32.Chandra N, Namilae S, Shet C. Local elastic properties of carbon nanotubes in the presence of Stone-Wales defects. Phys Rev B. 2004;69:94101.CrossRefGoogle Scholar
- 33.Ferguson T, Qu J. The effect of moisture on the adhesion and fracture of interfaces in microelectronic packaging. In: Suhir E, Lee YC, Wong CP, editors. Micro- and opto-electronic materials and structures: physics, mechanics, design, reliability, packaging. New York: Springer; 2007. p. 431–71.Google Scholar