# Density functional theory

## G-phase strengthened iron alloys by design

Density functional theory (DFT) calculations were used to model G-phase precipitates of formula X6M16Si7 where X is Cr, Hf, Mn, Mo, Nb, Ta, Ti, V, W and Zr and M is either Fe or Ni. It was found that the occupancy of the d-orbital is correlated to …

## Understanding the importance of the energetics of Mn, Ni, Cu, Si and vacancy triplet clusters in bcc Fe

Numerous experimental studies have found the presence of (Cu)-Ni-Mn-Si clusters in neutron irradiated reactor pressure vessel steels, prompting concerns that these clusters could lead to larger than expected increases in hardening, especially at high …

## Comment on 'The two-step nucleation of G-phase in ferrite', the authors: Y. Matsukawa et al. Acta Mater 2016; 116:104–133

Recently, Matsukawa et al. [1] published a paper investigating the nucleation and growth of Mn$_6$Ni$_{16}$Si$_7$ G-phase precipitates in duplex stainless steel using experimental and theoretical techniques. The G-phase cubic unit cells simulated by …

## The impact of azimuthally asymmetric carbon deposition upon pellet-clad mechanical interaction in advanced gas reactor fuel

Cracked nuclear fuel pellets were modelled in the r-θ plane with an azimuthally varying clad surface temperature boundary condition using the PELICAN set of fuel performance models for the commercial finite element software, Abaqus. The temperature …

## Modelling and experimental analysis of the effect of solute iron in thermally grown Zircaloy-4 oxides

Simulations based on density functional theory (DFT) were used to investigate the behaviour of substitutional iron in both tetragonal and monoclinic ${\\text{ZrO}\\_2}$. Brouwer diagrams of predicted defect concentrations, as a function of oxygen …

## The effect of Sn–VO defect clustering on Zr alloy corrosion

Density functional theory simulations were used to study Sn defect clusters in the oxide layer of Zr-alloys. Clustering was shown to play a key role in the accommodation of Sn in ${\\text{ZrO}\\_2}$, with the …

## Density functional theory study of the magnetic moment of solute Mn in bcc Fe

An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain …

## The formation and structure of Fe-Mn-Ni-Si solute clusters and G-phase precipitates in steels

Solute clustering and G-phase precipitation cause hardening phenomena observed in some low alloy and stainless steels, respectively. Density functional theory was used to investigate the energetic driving force for the formation of these …

## The effect of Nb on the corrosion and hydrogen pick-up of Zr alloys

Zr-Nb alloys are known to perform better in corrosion and hydrogen pick-up than other Zr alloys but the mechanism by which this happens is not well understood. Atomistic simulations using density functional theory of both tetragonal and monoclinic …

## First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α-zirconium

The elastic dipole tensor is a fundamental quantity relating the elastic field and atomic structure of a point defect. We review three methods in the literature to calculate the dipole tensor and apply them to hydrogen in α-zirconium using density …