N. Soneda

Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation

Abstract Radiation-induced microstructural and compositional changes in solids are governed by the interaction between the fraction of defects that escape their nascent cascade and the material. We use a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations to calculate the damage production efficiency and the fraction of freely migrating defects in α-Fe at 600 K. MD simulations provide information on the nature of the primary damage state as a function of recoil energy, and on the kinetics and energetics of point defects and small defect clusters. The KMC simulations use as input the MD results and provide a description of defect diffusion and interaction over long time and length scales. For the MD simulations, we employ the analytical embedded-atom potential developed by Johnson and Oh for α-Fe, including a modification of the short-range repulsive interaction. We use MD to calculate the diffusivities of point defects and small defect clusters and the binding energy of small ...

Comparative study of radiation damage accumulation in Cu and Fe

Bcc and fcc metals exhibit significant differences in behavior when exposed to neutron or heavy ion irradiation. Transmission electron microscopy (TEM) observations reveal that damage in the form of stacking fault tetrahedra (SFT) is visible in copper irradiated to very low doses, but that no damage is visible in iron irradiated to the same total dose. In order to understand and quantify this difference in behavior, we have simulated damage production and accumulation in fcc Cu and bcc Fe. We use 20 keV primary knock-on atoms (PKAs) at a homologous temperature of 0.25 of the melting point. The primary damage state was calculated using molecular dynamics (MD) with empirical, embedded-atom interatomic potentials. Damage accumulation was modeled using a kinetic Monte Carlo (kMC) algorithm to follow the evolution of all defects produced in the cascades. The diffusivities and binding energies of defects are input data for this simulation and were either extracted from experiments, the literature, or calculated using MD. MD simulations reveal that vacancy clusters are produced within the cascade core in the case of copper. In iron, most of the vacancies do not cluster during cooling of the cascade core and are available for diffusion. In addition, self-interstitial atom (SIA) clusters are produced in copper cascades but those observed in iron are smaller in number and size. The combined MD/kMC simulations reveal that the visible cluster densities obtained as a function of dose are at least one order of magnitude lower in Fe than in Cu. We compare the results with experimental measurements of cluster density and find excellent agreement between the simulations and experiments when small interstitial clusters are considered to be mobile as suggested by recent MD simulations.

Microstructural characterization of irradiation-induced Cu-enriched clusters in reactor pressure vessel steels

Abstract The effect of irradiation on microstructure of four irradiated reactor pressure vessel steels (a low copper A533B-1 plate, a low copper A508-3 forging, a high copper Linde 80 flux weld and a high copper Linde 1092 flux weld) was determined by using complementary microstructural techniques such as optical position-sensitive atom probe (OPoSAP), field emission gun scanning transmission electron microscopy (FEGSTEM) and small angle neutron scattering (SANS). In the low copper steels, irradiation resulted in small shifts in transition temperature and small changes in hardness increments. The microstructural analyzes showed that this response was dominated by matrix damage. In contrast, both copper-enriched clusters and matrix damage formed in the high copper welds. This information was then used as input to the Russell–Brown model to predict the change in hardness resulting from copper-enriched clusters. The calculated hardness increments were found to be consistent with the experimental data.

Migration kinetics of the self-interstitial atom and its clusters in bcc Fe

Abstract Self-interstitial atoms (SIAs) and SIA clusters are produced in displacement cascades during irradiation of a material with high-energy particles. The migration kinetics of such defects are a critical factor in controlling microstructure evolution and the ensuing changes in mechanical properties. In this study, extensive molecular dynamics (MD) simulations were performed on the diffusion of the SIA and its clusters in bcc Fe. Diffusivities were calculated for various SIA cluster sizes. It was found that, although the diffusivity itself decreases as the SIA cluster size increases, their activation energy for migration is very small and does not increase with size, in contrast with previous assumptions. Based on previous results obtained by Wirth et al. and the current calculations, we study the mechanism of single SIA diffusion by a kinetic Monte Carlo technique. The resulting model is consistent with experiments. An important conclusion of this study is that the ‘effective’ migration energy of the single SIA (0.17eV in the present MD study) is smaller than the activation energy for stage IE recovery. The proposed model explains all the details of the low temperature recovery stages. ID and IE, of bcc Fe without the need to invoke the existence of two independent interstitial configurations.

Vacancy loop formation by 'cascade collapse' in a-Fe: A molecular dynamics study of 50keV cascades

Direct formation of a large vacancy loop by displacement cascade in α-Fe has been observed for the first time in a molecular dynamics (MD) computer simulation study. This phenomenon occurred in one anomalous run out of 100 simulations of 50 keV primary knock-on atom energy cascades, in which one large displacement cascade was produced instead of the formation of smaller subcascades. Two large self-interstitial atom clusters were produced at the periphery of the cascade core, followed by the formation of a very high concentration region of vacancies at the centre of the cascade during the quenching of the thermal spike phase. Finally, one large vacancy loop with Burgers vector b = a 0 was formed by cascade collapse. A very-low-probability, one hundredth or probably less, for vacancy loop formation in the present MD simulation is consistent with the experimental observation of a low defect yield in irradiated α-Fe.

Defect production and annealing kinetics in elemental metals and semiconductors

Abstract We present a review of recent results of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations of defect production and annealing in irradiated metals and semiconductors. The MD simulations describe the primary damage state in elemental metals Fe, V and Au, and in an elemental semiconductor Si. We describe the production of interstitial and vacancy clusters in the cascades and highlight the differences among the various materials. In particular, we discuss how covalent bonding in Si affects defect production and amorphization resulting in a very different primary damage state from the metals. We also use MD simulations to extract prefactors and activation energies for migration of point defects, as well as to investigate the energetics, geometry and diffusivity of small vacancy and interstitial clusters. We show that, in the metals, small interstitial clusters are highly mobile and glide in one dimension along the direction of the Burgers vector. In silicon, we show that, in contrast to the metals, the neutral vacancy diffuses faster than the neutral self-interstitial. The results for the primary damage state and for the defect energetics and kinetics are then combined and used in a kinetic Monte Carlo simulation to investigate the escape efficiency of defects from their nascent cascade in metals, and the effect of dose rate on damage accumulation and amorphization in silicon. We show that in fee metals Au and Pb at or above stage V the escape probability is approximately 40% for 30 keV recoils so that the freely migrating defect fraction is approximately 10% of the dpa standard. In silicon, we show that damage accumulation at room temperature during light ion implantation can be significantly reduced by decreasing the dose rate. The results are compared to scanning tunneling microscopy experiments.

Fractographic and microstructural characterization of irradiated 304 stainless steel intergranularly fractured in inert gas

Abstract Fractographic and microstructural examinations were performed by scanning and transmission electron microscopy, respectively, and correlated, for the thermally sensitized 304 stainless steel (SS) irradiated to 1.2×10 21 n/cm 2 ( E >1 MeV) in BWR condition and fractured intergranularly in 290 °C inert gas. Intergranular (IG) cracks were present in the specimen surface region and the fracture surface periphery. The fractography showed IG facets decorated with various patterns of linear features/steps. The microstructures of the surface region revealed linear features/deformation twinning near grain boundaries and microtwins at grain boundaries. The linear features identified on the [1xa01xa01] habit plane varied depending on deformation levels. The high number density of microtwins evidences a high local stress and strain concentration, which may nucleate and initiate at the impingement of deformation twins and grain boundaries. Therefore we conclude that a mechanism causing the IG cracking mechanically in non-aqueous environment is present in the highly irradiated austenitic SS.

Effects of aging temperature on G-phase precipitation and ferrite-phase decomposition in duplex stainless steel

G-phase precipitation and ferrite-phase decomposition in a cast duplex stainless steel (DSS) aged at 623–723u2009K for up to 8000u2009h were investigated using atom probe tomography (APT). Large sample volume was observed in every APT experiment, which yielded significantly statistical results. The number density of G-phase precipitates tended to be high and their sizes were small at lower aging temperatures. G-phase precipitates grew during prolonged isothermal aging. The concentrations of nickel, silicon, manganese and molybdenum in G-phase precipitates tended to increase as the precipitates grew. Heterogeneous distributions of alloying elements within G-phase precipitates were observed. An interesting positional relationship of G-phase precipitates with dislocations was revealed. Regarding the ferrite-phase decomposition, local chromium concentrations in the ferrite phase varied fast at higher aging temperatures. Good correlation between the variation of local chromium concentrations and aging conditions was revealed, which indicates that the variation can be estimated for arbitrary aging conditions. Representative distances between chromium-enriched and chromium-diluted regions were long at higher aging temperatures. Time exponent of the representative distances of ferrite-phase decomposition as well as the size of G-phase precipitates increased with aging temperatures.

Accurate determination of the number density of G-phase precipitates in thermally aged duplex stainless steel

G-phase precipitation in the ferrite phase in thermally aged duplex stainless steel (DSS) was investigated. A needle-shaped sample of DSS aged at 673u2009K for 5000u2009h was observed by transmission electron microscopy (TEM), and subsequently by atom probe tomography (APT). The precipitates of the G-phase observed by TEM corresponded well to clustering atoms observed by APT. On the other hand, regarding the precipitates of the G-phase that formed in an earlier stage of aging, the present study suggests that not all the precipitates can be detected by TEM. A large area of DSS aged at 673u2009K for 5000u2009h containing both the ferrite and austenite phases was observed. The number density of precipitates of the G-phase in the ferrite phase was small in the vicinity of the phase boundary and increased with the distance between the phase boundary and each field of view. The number density reached an almost constant value at a distance of approximately 4u2009µm from the phase boundary. The suppression of G-phase precipitation in the vicinity of the phase boundary is discussed in terms of the depletion of alloying elements that comprise the G-phase.

The primary damage state and its evolution over multiple length and time scales: Recent atomic-scale computer simulation studies

Abstract During his long and illustrious career, Professor Kiritani made many of the most significant and revealing observations regarding the nature of the primary damage state and the fate of the produced defects in irradiated metals and semiconductors. We present a review of recent results of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations of defect production and annealing in irradiated metals and semiconductors. The MD simulations describe the primary damage state in two prototypical elemental metals and in one-elemental semiconductor, namely Fe, Au, and Si. These materials were all thoroughly investigated by Prof. Kiritani and his colleagues using neutron irradiation followed by TEM observation, and here we attempt to provide some further understanding of the experimental observations by using atomic-scale computer simulation tools. We describe the production of interstitial and vacancy clusters in the cascades and highlight the differences among the various materials. In particula...