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We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
The path of tokamak fusion and ITER is maintaining high-performance plasma to produce sufficient fusion power. This effort is hindered by the transient energy burst arising from the instabilities at the boundary of high-confinement plasmas.…
Radiation defects generated in various nuclear materials such as Mo and CeO2, used as a surrogate material for UO2, formed by sub-MeV Xe and Kr ion implantations were studied via TRIM and MD codes. Calculated results were compared with…
The design of inertial fusion experiments is a complex task as driver energy must be delivered in a precise manner to a structured target to achieve a fast, but hydrodynamically stable, implosion. Radiation-hydrodynamics simulation codes…
The design and performance of future fusion power plants will depend on accurate atomic data for plasma-facing material and plasma impurity species. A leading candidate for the plasma-facing material is tungsten due to its high melting…
This study explores the impact of temperature on defect dynamics in tungsten, emphasizing its application in nuclear fusion reactors as Plasma Facing Components (PFCs). Through atomistic simulations, the research elucidates the intricate…
Recent experiments on in-situ high-energy self-ion irradiation of tungsten (W) show the occurrence of unusual cascade damage effects resulting from single ion impacts, shedding light on the nature of radiation damage expected in the…
High-power-density tokamaks offer a potential solution to design cost-effective fusion devices. One way to achieve high power density is to operate at a high $\beta$ value (the ratio of thermal to magnetic pressure), i.e., $\beta \sim 1$.…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
We present an algorithm which is designed to allow the efficient identification and preliminary dynamical analysis of thousands of structures and substructures in large N-body simulations. First we utilise a refined density gradient system…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
We use a suite of hydrodynamics simulations of the interstellar medium (ISM) within a galactic disk, which include radiative transfer, a non-equilibrium model of molecular hydrogen, and a realistic model for star formation and feedback, to…
The shock to detonation transition in heterogeneous plastically bonded explosives is dominated by energy localization into hotspots that arise from the interaction of the shockwave with microstructural features and defects. The complex…
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…
Progress in the emerging fields of atomic and close-to-atomic scale manufacturing is underpinned by enhanced precision and optimization of laser-controlled nanostructuring. Understanding thin films' crystallographic orientations and…
Hydrogen Inventory Simulations for Plasma facing components (HISP) is an open-source simulation tool to model the evolution of hydrogen (H) isotopes inventory in plasma-facing-components (PFCs) of magnetic confinement fusion devices. The…
An image-based deep learning framework is developed in this paper to predict damage and failure in microstructure-dependent composite materials. The work is motivated by the complexity and computational cost of high-fidelity simulations of…
In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…