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Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…
High-shear methods have long been used in experiments to refine grain structures in metals, yet the underlying mechanisms remain elusive. We demonstrate a refinement process using molecular dynamic simulations of iron, wherein…
Understanding the nature of irradiation damage often requires a multi-scale and multi-physics approach, i.e. it requires a significant amount of information from experiments, simulations and phenomenological models. This paper focuses on…
Grain boundaries are thermodynamically unstable. Hence, their properties should be path-dependent: grain boundaries in nanocrystals prepared using different methods might exhibit different properties. Using molecular dynamics simulations,…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
Understanding and predicting a material's performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires the knowledge of the structure, morphology and…
This work presents a multiscale and multiphysics framework to investigate the radiation-induced damage in nano-crystalline materials. The framework combines two methodologies, including molecular dynamics simulations with electronic effects…
High-energy ion irradiation deposits extreme energy in a narrow range (1-10 nm) along ion trajectories in solid through electronic energy loss, producing unique irradiation effects such as ion tracks. However, intrinsic velocity effects…
The wear-driven structural evolution of nanocrystalline Cu was simulated with molecular dynamics under constant normal loads, followed by a quantitative analysis. While the microstructure far away from the sliding contact remains unchanged,…
Neutron irradiation induces in steels nanostructural changes, which are at the origin of the mechanical degradation that these materials experience during operation in nuclear power plants. Some of these effects can be studied by using as…
We develop a new Voronoi protocol, which is a space tessellation method, to generate fully dense (containing no voids) nanocrystalline models of copper (Cu) with precise grain size control; we also perform uniaxial tensile tests using…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Masses and radii of transiting brown dwarfs can be measured directly in contrast to isolated field brown dwarfs, whose mass and radius inferences are model dependent. Therefore, transiting brown dwarfs are a testbed for the interior and…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Understanding the mechanisms of plasticity in structural steels is essential for the operation of next-generation fusion reactors. Elemental composition, particularly the amount of Cr present, and irradiation can have separate and…
The growth of iron-containing nanostructures in the process of focused electron beam-induced deposition (FEBID) of Fe(CO)$_5$ is studied by means of atomistic irradiation-driven molecular dynamics (IDMD) simulations. The geometrical…
Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…
The occurrence of high stress concentrations in reactor components is a still intractable phenomenon encountered in fusion reactor design. We observe and quantitatively model a non-linear high-dose radiation mediated microstructure…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…