A full energy range primary radiation damage model is presented here. It is based on the athermal recombination corrected displacements per atom (arc-dpa) model but includes a proper treatment of the near threshold conditions for metallic materials. Both ab initio (AIMD) and classical molecular dynamics (MD) simulations are used here for various metals with body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal close-packed (hcp) structures to validate the model. For bcc and hcp metals, the simulation results fit very well with the model. For fcc metals, although there are slight deviations between the model and direct simulation results, it is still a clear improvement on the arc-dpa model. The deviations are due to qualitative differences in the threshold energy surfaces of fcc metals with respect to bcc and hcp metals according to our classical MD simulations. We introduce the minimum threshold displacement energy (TDE) as a term in our damage model. We calculated minimum TDEs for various metal materials using AIMD. In general, the calculated minimum TDEs are in very good agreement with experimental results. Moreover, we noticed a discrepancy in the literature for fcc Ni and estimated the average TDE of Ni using both classical MD and AIMD. It was found that the average TDE of Ni should be similar to 70 eV based on simulation and experimental data, not the commonly used literature value of 40 eV. The most significant implications of introducing this full energy range damage model will be for estimating the effect of weak particle-matter interactions, such as for gamma- and electron-radiation-induced damage.

In this work, the Cu clustering in Fe under irradiation is investigated using experiments, cluster dynamics and atomistic kinetic Monte Carlo (AKMC) simulations. In experiments, cast iron and model FeCu alloy samples were irradiated with 2 MeV electrons for 143 h at 140 °C. The post-irradiation microstructure was characterized using atom probe tomography. Cluster dynamics and AKMC methods were used to sim- ulate the Cu clustering under the same irradiation conditions. Both simulation methods show satisfactory agreement with experiments, lending strength to the validity of the models. Finally, the Cu clustering in spent-fuel repository conditions for 10 5 years at 100 °C was simulated using both methods. The results indicate that potential hardening by Cu clustering is insignificant over 10 5 years.

Understanding the formation and evolution of Cu precipitates in Fe-based alloys is crucial as they are key factors responsible for hardening and embrittlement. Dilute FeCu alloys are model materials for structural components in various application areas, including that of reactor pressure vessel steels for light water nuclear reactors. Positron annihilation spectroscopy (PAS) is a powerful tool to study the nucleation stage of both homogeneous and heterogeneous Cu precipitation, which are beyond the reach of most experimental techniques. In this work, we present a first-principles study of positron annihilation in Fe-Cu systems. The positron annihilation characteristics (positron lifetimes, Doppler broadening spectra) are calculated for both homogeneous vacancy-free Cu clusters and heterogeneous vacancy-Cu complexes using two-component density functional theory. The theoretical results excellently agree with the available reference PAS experimental results. Our calculations show that the types of Cu precipitates can be clearly distinguished by positron annihilation, and the sizes of Cu precipitates can also be reasonably well estimated with our calculations. Moreover, we also successfully analyze the evolution of the experimental signals during isochronal annealing where the small Cu clusters change character. This work improves the understanding of the early-stage Cu precipitation in Fe matrix.

In this work, we present a systematic theoretical study on the positron annihilation in transition metals and other elements (C, Al, Si and P). The two-component density functional theory is utilized to calculate the positron annihilation characteristics (positron lifetimes and momentum distributions) in materials. Our calculations agree well with available reference experimental and theoretical data. We show that there exist clear trends on positron annihilation characteristics in materials. For the momentum distribution (Doppler broadening spectra), clear patterns are shown in 3d, 4d and 5d metal series with d-band filling. The characteristics of the Doppler spectra of transition metal elements are clearly presented. For the positron lifetime calculations, the lifetimes of transition metals evolve with their d-band filling in a similar behavior as their atomic volumes. We also show that the positron lifetimes have a linear relation with the atomic volumes for the same series. This work is expected to improve the understanding of the annihilation characteristics of elements. The results could be used to identify the defects in alloys, such as Fe-based alloys and high entropy alloys.

Tungsten is considered to be used in the future fusion reactors as plasma-facing material. In such ex- treme environments, defects are induced in materials that modify their macroscopic properties such as the mechanical ones. It is of paramount importance to be able to determine concentration and size of the vacancy defects, from the mono vacancy to the large cavities, to validate the models developed to predict the evolution of the microstructure of irradiated materials. Positrons are very useful non-destructive probes that can characterize vacancy-type defects in materials. We present a combined ex- perimental and theoretical study on detecting and estimating the sizes of vacancy clusters that are invis- ible with electron microscopy in tungsten, using positron annihilation spectroscopy. We here model the positron annihilation in the tungsten lattice and in vacancy-type defects using state-of-the-art first prin- ciples methodology. The Doppler broadening spectra and positron lifetimes in tungsten are calculated with two-component density functional theory with local density approximation and weighted density approximation. Our calculations are in excellent agreement with our experimental results. We show that the sizes of vacancy clusters in tungsten can be well estimated by combining both positron lifetimes and Doppler broadening spectra. We also determine the limit of validity of the canonical calculation method, which here is shown to fail when the vacancy clusters grow beyond their nucleation stage. This work is a first step needed to better interpret the measured positron annihilation characteristics (Doppler and lifetime) in tungsten and then extract quantitative data on small vacancy defects required to improve the understanding of early-stage vacancy defect evolution in tungsten. The method used in this paper could be used to study other metallic materials.