A coupled atomistic/continuum model of defects in solids

摘要: Abstract A method is introduced for reducing the degrees of freedom in simulations mechanical behavior materials without sacrificing important physics. The essentially combines quasicontinuum (QC) with continuum defect models such as discrete dislocation (DD) method. QC formulation used to couple a fully atomistic region defect-free elastic continuum. Defects existing full problem interest are treated by DD-like methods special boundary conditions. coupled then solved an Eshelby-like procedure involving superposition and DD problems, appropriate both 2d 3d. Special attention given dealing defects. “passing” defects from description problems also presented. overall validated comparing predictions model “exact” several equilibrium geometries nanoindentation aluminum, excellent agreement obtained. proposed here should find application broad host associated multiscale modeling atomistic, nano- micromechanical crystalline solids under loads.