Journals

Showing 1 - 8 of 8 Journals Results
2020
UKAEA-CCFE-PR(20)79

Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr 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…

Preprint
2020
UKAEA-CCFE-PR(20)78

During an accident with loss-of-coolant and air ingress in DEMO, the temperature of tungsten first wall cladding may exceed 1000oC and remain for months leading to tungsten oxidation. The radioactive tungsten oxide can be mobilized to the environment at rates of 10 – 150 kg per hour. Smart tungsten-based alloys are under development to…

Preprint Purchase
2019
UKAEA-CCFE-PR(19)44

The low energy structures of irradiation-induced defects have been studied in detail, as these determine the available modes by which a defect can diffuse or relax. As a result, there are many studies concerning the relative energies of possible defect structures, and empirical potentials are commonly fitted to or evaluated with respect to these en…

Preprint Published
2019
UKAEA-CCFE-PR(19)42

High temperature, neutron irradiated single crystal tungsten, with a post irradiation composition of W-1.20±0.11at.%Re-0.11±0.05at.%Os-0.03±0.01at.%Ta was characterised using a combination of Atom Probe Tomography (APT) and Scanning Transmission Electron Microscopy (STEM). APT showed that within nanoscale clusters of Re/Os, the atomic density wa…

Preprint
2019
UKAEA-CCFE-PR(19)38

Multi-component alloy Fe-Cr-Mn-Ni is a promising new candidate system not only because of its potential application as structural materials beyond conventional austenitic steels but also for fundamental physics role played by Mn element in Fe-Cr-Ni based alloys. In this work, the phase stability of magnetic face-centered cubic (fcc) Fe-Cr-Mn-Ni sys…

Preprint
2017
CCFE-PR(17)55

High Entropy Alloys (HEAs) is a fascinating field of research, with an increasing number of new alloys discovered. This would hardly be conceivable without the aid of materials modeling and the computational alloy design to investigate the immense compositional space. The simplicity of the microstructure achieved contrasts with the enormous complex…

Preprint Purchase
2014

Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the interstitial neon, argon, krypton and xenon atoms is the tetrahedral site, similarly to what was found earlier for …

Published
2005

An analytic interatomic bond-order potential BOP is derived that depends explicitly on the group number of the sp -valent element. This is achieved by generalizing the previously published BOP for group-IV elements by extrapolating from half-full occupancy using a simple envelope function for the upper bound of the bond order. This interatomic pote…

Published