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Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect…
Using in-situ transmission electron microscopy, we have directly observed nano-scale defects formed in ultra-high purity tungsten by low-dose high energy self-ion irradiation at 30K. At cryogenic temperature lattice defects have reduced…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
Predicting the dramatic changes in material properties caused by irradiation damage is key for the design of future nuclear fission and fusion reactors. Self-ion implantation is an attractive tool for mimicking the effects of neutron…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
Predicting volume swelling of structural materials in nuclear reactors under high-dose neutron irradiations based on existing low-dose experiments or irradiation data with high-dose-rate energetic particles has been a long-standing…
A continuum grain boundary model is developed that uses experimentally measured grain boundary energy data as a function of misorientation to simulate idealized grain boundary evolution in a 1-D grain array. The model uses a continuum…
Radiation-enhanced precipitation of Cr-rich {\alpha}' in irradiated Fe-Cr alloys, which results in hardening and embrittlement, depends on the irradiating particle and the displacement per atom (dpa) rate. Here, we utilize a Cahn-Hilliard…
At temperatures below the onset of vacancy migration, metals exposed to energetic ions develop dynamically fluctuating steady-state microstructures. Statistical properties of these microstructures in the asymptotic high exposure limit are…
Developing a comprehensive understanding of the modification of material properties by neutron irradiation is important for the design of future fission and fusion power reactors. Self-ion implantation is commonly used to mimic neutron…
Xenon implantation into nanodiamonds is studied using molecular dynamics. The nanodiamonds range in size from 2-10 nm and the primary knock-on (PKA) energy extends up to 40 keV. For small nanodiamonds an energy-window effect occurs in which…
Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of…
Today's accelerator facilities used for studies of relativistic heavy-ion collisions cover an energy range spanning over three orders of magnitude, from a few GeV up to a few TeV in center-of-mass energy per nucleon pair ($\sqrt{s_{NN}}$).…
We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…
Fusion and advanced fission power plants require advanced nuclear materials to function under new, extreme environments. Understanding the evolution of mechanical and functional properties during radiation damage is essential to the design…
Current approaches for electric power generation from nanoscale conducting or semi-conducting layers in contact with moving aqueous droplets are promising as they show efficiencies of around 30 percent, yet, even the most successful ones…
Deformation of crystalline materials is an interesting example of complex system behaviour. Small samples typically exhibit a stochastic-like, irregular response to externally applied stresses, manifested as significant sample-to-sample…
Nanocrystalline metals contain a large fraction of high-energy grain boundaries, which may be considered as glassy phases. Consequently, with decreasing grain size, a crossover in the deformation behaviour of nanocrystals to that of…
Using a discrete-element approach and a bonding interaction law, we model and test crushable inherently anisotropic structures reminiscent of the layering found in sedimentary and metamorphic rocks. By systematically modifying the level of…