M. Moody | Searcharxiv

arXiv2025

Defects and Impurity Properties of VN precipitates in ARAFM Steels: Modelling using a Universal Machine Learning Potential and Experimental Validation

VN precipitates used to strengthen ARAFM steels for fusion applications dissolve under high Fe ion irradiation (100 dpa at 10^-3 dpa s^-1, 600 C). This study examined point defects and solute substitutions using atom probe tomography, machine learning interatomic potentials, and density functional theory. Combined with transmission electron microscopy, results show N-vacancies and substitutional Cr exist in VN precipitates before irradiation. Monte Carlo simulations and collision cascade simulations confirm ordered vacancies at operating temperatures help mitigate irradiation damage. However, solute additions disrupt vacancy ordering and enhance irradiation-induced damage, potentially accelerating dissolution.

cond-mat.mtrl-sci↗

arXiv2024

How precisely are solute clusters in RPV steels characterized by atom probe experiments?

Atom probe tomography (APT) is a powerful microscopy technique to characterize nano-sized clusters of the alloying elements in the bulk of reactor pressure vessel (RPV) steels. These clusters are known to dominantly determine the evolution of mechanical properties under irradiation. The results are conventionally summarized as the overall number density N and the average diameter D of the solute clusters identified in the material. Here, we demonstrate that these descriptors are intrinsically imprecise because they are steered by the parameters involved in the measurement and data processing, some of which are directly under the control of the operators, but some others not. Consequently, a direct comparison between data derived at different laboratories is compromised, and key trends such as the evolution with dose, are masked. This study relies on a state-of-the-art physical model for neutron irradiation in steels to make reliable estimates of the true microstructure before the measurement is performed, which allows the prediction of the population of solute clusters that are not seen by APT. We mimic APT measurements from simulated microstructures, performing a detailed study of the effects of the parameters of the analysis. We show that the values of N and D reported in the scientific literature can be matched by the predictions of our theoretical model only if specific sets of parameters are used for each laboratory that issued the measurements. We also show that if, on the contrary, all studied cases are analyzed in a consistent way, the scatter of N and D values is reduced.

cond-mat.mtrl-sci↗