Combining tight‐binding and molecular dynamics methods to model the behaviour of metals in the plastic regime

摘要: Ultra-precision machining of metals, the breaking nanowires under tensile stress and fracture nanoscale materials are examples technologically important processes which both extremely difficult costly to investigate experimentally. We describe a multiscale method for simulation such systems in energetically active region is modelled using robust tight-binding scheme rest system treated with molecular dynamics method. introduce computer code implementing method, geared towards non-equilibrium, cross-scaled simulations. Apart from presentation implementation, we discuss preliminary physical results obtained their validity.