Atomistic-Continuum Coupling by Homogenization
This work provides a novel computational framework for coupling atomistic and continuum scales, enabling structural analyses at micrometer scales that are inaccessible to direct atomistic simulation.
The paper develops a two-scale atomistic-continuum coupling framework using computational homogenization (Hill-Mandel energy equivalence) that enables atomistic simulations at structural length scales. The method demonstrates robust near-quadratic convergence in strongly nonlinear scenarios such as tension-compression asymmetry and defect nucleation in copper.
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for micrometer-scale structural analyses. We develop a two-scale atomistic-continuum framework that couples a nonlinear finite-element boundary-value problem at the microscale to periodic molecular-statics cell problems at quadrature points. The scale transition is formulated by computational homogenization in the sense of Hill-Mandel energy equivalence. Instead of prescribing a continuum constitutive law on the lower scale, the atomistic cell is driven directly by the continuum deformation and returns volume-averaged stresses in work-conjugate form together with effective tangent moduli. Numerical examples for single-crystalline copper show pronounced tension-compression asymmetry, abrupt instability-driven defect nucleation, rapid stabilization under reversed cyclic loading, and localized elastic-plastic transition in cantilever bending. In all these strongly nonlinear scenarios, the coarse-scale Newton solver remains robust and recovers near-quadratic convergence in its final iterations. The two-scale framework thus extends potential-based atomistic modeling to structural length scales that are inaccessible to direct atomistic simulation in the present quasi-static, athermal setting.