Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene : Twin boundaries, slip interfaces, and nature of barriers
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DOI: 10.1016/j.polymer.2017.06.008
Abstract: We study the stability of twin boundaries and slip in crystalline orthorhombic polyethylene by means of density functional theory (DFT), using a nonempirical, truly nonlocal density function, and by means of classical molecular dynamics (MD).… read more here.
Keywords: slip; energy; boundaries slip; crystalline orthorhombic ... See more keywords