
UKAEACCFEPR(23)1712023
We simulate effects of irradiation on nanocrystalline tungsten in the athermal high dose limit using the creationrelaxation algorithm, where microstructural evolution is driven not by thermally activated diffusion, but by fluctuating stresses resulting from the production and relaxation of defects. Over the entire interval of radiation exposure sp…

UKAEACCFEPR(23)1162022
Using exchange Monte Carlo (MC) simulations based on an ab initioparameterized Cluster Expansion (CE) model, we explore the phase stability of lowCr FeCr alloys as a function of vacancy (Vac), carbon, and nitrogen interstitial impurity content. To parameterise the CE model, we perform density functional theory calculations for more than 1600 …

UKAEACCFEPR(22)102022
The EUROfusion materials research program for DEMO invessel components aligns with the European Fusion Roadmap and comprises the characterization and qualification of the invessel baseline materials EUROFER97, CuCrZr and tungsten, advanced structural and high heat flux materials developed for risk mitigation, as well as optical and dielectric fun…

UKAEACCFEPR(21)602021
Using atomistic simulations based on the creationrelaxation algorithm, we explore the evolution of microstructure in irradiated zirconium over a broad range of radiation exposure. In agreement with experimental observations, we find that at relatively low temperatures, microstructure evolves towards an asymptotic dynamic steady state forming at…

UKAEACCFEPR(21)562021
Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of the highly damaged regime – over 0.1 displacements per atom (dpa) – where asymptotic saturation is observed, is difficult because a highly dama…

UKAEACCFEPR(21)542021
The concept of elastic dipole tensor of a defect is generalised to enable the treatment of lattice distortions, produced by defects at elevated temperatures. Thermodynamic and statistical mechanics derivations show the feasibility of computing the formation free energy and finitetemperature elastic dipole tensor of a $frac{1}{2}langle 111 rangle$ …

UKAEACCFEPR(23)862020
Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force theorem. The bilinear exchange coupling constants are calculated for all the interacting pairs of atomic ma…

UKAEACCFEPR(20)1132020
Combining spatially resolved Xray Laue diffraction with atomicscale simulations, we observe how ionirradiated tungsten undergoes a series of nonlinear structural transformations with increasing irradiation exposure. Nanoscale defectinduced deformations accumulating above 0.02 displacements per atom (dpa) lead to highly fluctuating strains at ~…

UKAEACCFEPR(20)1052020
Dislocation climb is an important high temperature process of metals plasticity, responsible for phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interaction with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emis…

UKAEACCFEPR(20)792020
Point defects in bodycentred cubic Fe, Cr and concentrated random magnetic FeCr are investigated using density functional theory and theory of elasticity. The volume of a substitutional Cr atom in ferromagnetic bcc Fe is approximately 18% larger than the volume of a host Fe atom, whereas the volume of a substitutional Fe atom in antiferromagnetic…
Showing 1  10 of 16 UKAEA Paper Results