Yosuke Abe

Effects of Carbon Impurity on Microstructural Evolution in Irradiated α-Iron

Abstract It is known that the presence of even a small amount of impurity in interstitial positions can, depending on temperature, have a drastic influence on the one-dimensional (1-D) motion of self-interstitial atom (SIA) loops, and thus, on the accumulation of radiation damage in materials. In this study, atomic-scale computer simulations based on a recently developed optimization technique have been performed to evaluate the binding energies of SIA loops with interstitial carbon, a vacancy-carbon (V-C) complex, and a vacancy as a function of loop size in α-iron. While weak and strong attractive interactions are found when an interstitial carbon atom and a vacancy, respectively, are located on the perimeter of an SIA loop, the interactions for both quickly weaken approaching the loop center. In contrast, for a wide range of loop sizes, significantly higher binding energies are obtained between an SIA loop and a V-C complex located within the habit plane of the loop. A cluster dynamics model was developed by taking into account the trapping effects of V-C complexes on 1-D migrating SIA loops, and preliminary calculations were performed to demonstrate the validity of the assumed trapping mechanism through a comparison of the microstructural evolution with experimental data in neutron-irradiated α-iron.

Lowest energy structures of self-interstitial atom clusters in α-iron from a combination of Langevin molecular dynamics and the basin-hopping technique

A combination of simulated annealing with Langevin molecular dynamics and the basin-hopping with occasional jumping (BHOJ) technique was used to systematically determine the most stable configurations of self-interstitial atom (SIA) clusters I n (n = 1–38) in α-iron. In addition to the original BHOJ technique, we introduced an additional long jumping process in which a randomly selected less-bounded atom is moved to a neighbouring site of another SIA in the cluster to enhance the probability of locating the global minimum structure. With the obtained putative lowest energy structures, the binding energies as a function of cluster size were estimated. We also determined the sizes of particular stable clusters based on their geometrical symmetry. Furthermore, the values were extrapolated based on accurately determined formation energies, and are available for immediate use in kinetic Monte Carlo or rate theory models.

Consideration of the oxide particle–dislocation interaction in 9Cr-ODS steel

Abstract The interaction between oxide particles and dislocations in a 9Cr-ODS ferritic steel is investigated by both static and in situ TEM observation under dynamic straining conditions and room temperature. The measured obstacle strength () of the oxide particles was no greater than 0.80 and the average was 0.63. The dislocation loops around some coarsened particles were also observed. The calculated obstacle strength by a stress formula of the Orowan interaction is nearly equaled to the average experimental value. Not only cross-slip system but also the Orowan interaction should be considered as the main interaction mechanism between oxide particles and dislocation in 9CrODS ferritic steel.

Effect of the dilation caused by helium bubbles on edge dislocation motion in α-iron: molecular dynamics simulation

ABSTRACT Various types of nanometric defects such as voids and helium (He) bubbles produced by high-energy neutron irradiations are known to degrade the mechanical properties of irradiated materials. In this study, we have evaluated the obstacle strength of He bubbles to the mobility of an edge dislocation in α-iron for 2 and 4 nm bubbles with He-to-vacancy (He/V) ratios ranging from 0 to 1 at 300 and 500 K, by molecular dynamics simulation. Results showed that as the He/V ratio increases, the obstacle strength needed for the release of a dislocation from the bubble becomes stronger up to a moderate He/V ratio (0.6 and 0.4 for 2 and 4 nm bubbles, respectively, at both temperatures), and a further increase in the He/V ratio leads to weakening of the obstacle strength. For He/V = 1, the obstacle strengths are 10–30% weaker than those at moderate He/V ratios depending on the bubble size and temperature. The extent of obstacle strength was found to be correlated with the dilation caused by He bubbles depending on the bubble size, He/V ratio, and temperature.