A study of highly crosslinked Epoxy Molding Compound and its interface with copper substrate by molecular dynamic simulations
作者： Shaorui Yang , Feng Gao , Jianmin Qu , None
DOI: 10.1109/ECTC.2010.5490895
关键词: Periodic boundary conditions 、 Material properties 、 Amorphous solid 、 Thermal expansion 、 Materials science 、 Composite material 、 Molding (process) 、 Molecular dynamics 、 Young's modulus 、 Epoxy
摘要: A novel Epoxy Molding Compound (EMC) with a crosslinked network structure was formed by curing tri-/tetra-functionalized EPN1180 Bisphenol-A. full atomistic model reflecting the nature of material constructed applying an iterative crosslinking algorithm to amorphous cell 3D periodic boundary condition containing stoichiometric mixture constitutive monomers. The geometry then optimized using COMPASS force-field in Materials Studio [1]. variation system density and volume against temperature simulated cooling down profile, which employed derive glass transition coefficient thermal expansion system. Furthermore, Young's modulus Poisson's ratio were calculated uni-axial tensile molecular statics simulations. properties computed dynamics/mechanics simulations good agreement experiment measurements. An epoxy resin/copper interface interfacial adhesion energy as difference between total entire sum energies individual materials. traction-displacement law derived when subjected uniaxial tension. work separation peak traction, considered two key parameters required cohesive zone finite element simulation, extracted from law.
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