Modeling of Irradiation-Driven Structural and Phase Transitions in Nanomaterials

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This project aims to explore fundamental physicochemical phenomena that govern structural and phase transitions in complex molecular systems coupled to radiation. Exposure of a system to radiation may result in changes of the system's electronic, mechanical and catalytic properties. Controlling the properties with the nanoscale resolution remains a considerable challenge, and irradiation of nanosystems especially during their growing or fabrication phase opens novel and efficient technologies such as FEBID (Focused Electron Beam Induced Deposition) to address the challenge. Currently such technologies allow for the controlled fabrication of metal nanostructures with nanometer resolution, although the control over various properties of the fabricated nanostructures often remain to be improved. This project aims at a deeper understanding of the underlying molecular interactions and the key dynamical phenomena in irradiated nanosystems that will help to improve control over the fabricated nanosystems’ properties. This will be achieved through exploiting the computational modeling approach. The novelty of the proposed research is linked to the use of advanced computational methods for studying irradiation-induced phase and structural transitions in complex nanosystems and the underlying irradiation-driven chemical transformations by means of large-scale molecular dynamics simulations. The atomistic-level theoretical and computational analysis performed in this project will provide insights into the structural and thermo-mechanical properties of metallic nanosystems exposed to radiation and shed light onto the underlying interatomic interactions. Novel nanoscale phenomena affecting the structure formation, morphology and dynamics of the nanosystems will be revealed and analyzed in detail. This will be achieved through advancing theoretical models and exploiting novel computational tools and algorithms such as irradiation-driven molecular dynamics and molecular mechanics with dynamical topology, high-performance computations with the parallel use of multiple central processing units and graphics processing units.