ASIM: An atomic-scale simulation framework for ion irradiation on multi-dimensional materials
Description
As ion irradiation techniques have increasingly extended from three-dimensional (3D) bulk targets to low-dimensional nanomaterials, there is a growing need for developing an efficient tool capable of simulating ion irradiation for materials of different dimensionalities. Here, we present a general framework ASIM (Atomic-scale Simulation on Ion Irradiation of Matter) to achieve full-cascade ion irradiation simulations of multi-dimensional systems, ranging from micrometer-scale 3D bulk to nanoscale two-dimensional (2D) one-dimensional (1D) and zero-dimensional (0D) structures, as well as their combined geometries. Based on binary collision approximation (BCA), ASIM describes both nuclear and electronic stopping, and simultaneous collision is also explicitly included. Importantly, ASIM offers a high degree of flexibility with a modular design, allowing variable displacement thresholds and customized irradiation conditions. The predictive accuracy is demonstrated by systematic comparisons with available experimental results and molecular dynamics calculations for irradiation of silicon, free-standing/supported graphene, carbon nanotube and fullerene with various incident ions, showing excellent agreement. We expect the developed framework to provide an attractive and versatile platform for interpreting, optimizing and designing irradiation-driven defect engineering strategies in emerging nanoscale materials and devices.