Heavy-ion irradiations of Fe and Fe–Cr model alloys Part 2: Damage evolution in thin-foils at higher doses

A study of heavy-ion damage in Fe and Fe–Cr alloys started in Part 1 1 Yao, Z, Hernandez-Mayoral, M, Jenkins, ML and Kirk, MA. 2008. Phil. Mag., 88: 2851[Taylor & Francis Online] , [Google Scholar] was continued with an investigation of damage development in UHP Fe and Fe–8%Cr at higher doses up to 2 × 10¹⁹ ions m^?2 (～13 dpa). In thin-foil irradiations with 150 keV Fe⁺ ions at 300°C and room temperature (RT), more complex microstructures started to develop in thicker regions of the foils at doses greater than about 2 × 10¹⁸ ions m^?2, apparently involving cooperative interaction, alignment and coalescence of smaller loops. First strings of loops all with the same ½?111? Burgers vectors formed. In UHP Fe irradiated at 300°C the damage then developed into colonies of resolvable interstitial loops with ½?111? Burgers vectors. By a dose of 2 × 10¹⁹ ions m^?2, large (several hundred nanometre) finger-shaped loops with large shear components had developed by the growth and subsequent coalescence of smaller loops. Similar but finer-scale damage structures developed in UHP Fe irradiated at RT and in Fe–8%Cr irradiated at both RT and 300°C.     

Heavy-ion irradiations of Fe and Fe–Cr model alloys Part 1: Damage evolution in thin-foils at lower doses

The evolution of radiation damage in Fe and Fe–Cr alloys under heavy-ion irradiation was investigated using transmission electron microscopy. Thin foils were irradiated with 100 or 150 keV Fe⁺ and Xe⁺ ions at room temperature (RT) and 300°C. Dynamic observations followed the evolution of damage and the early stages in damage development are reported. Small (2–5 nm) dislocation loops first appeared at doses between 10¹⁶ and 10¹⁷ ions m^?2 in all materials. Loop number densities depended strongly on the foil orientation in pure Fe but not in Fe–Cr alloys. Number densities did not depend strongly on Cr content. For a given material, defect yields were higher for Xe⁺ ions than for Fe⁺ ions, and were higher at RT than at 300°C. Loops with both ?100? and ½?111? Burgers vectors were identified. The proportion of ?100? loops was larger, especially in pure Fe. Dynamic observations showed that: the contrast of some new loops developed over intervals as long as 0.2 s; hopping of ½?111? loops was induced by the ion and electron beams and was pronounced in ultra-pure iron; and many loops were lost during and after ion irradiation by glide to the foil surface. The number of loops retained was strongly dependent on the foil orientation in Fe, but less so in Fe–Cr alloys. This is due to lower loop mobility in Fe–Cr alloys, probably due to pinning by Cr atoms. Reduced loop loss probably explains the higher loop number densities in Fe–Cr alloys compared with pure Fe.     

Mechanomaking of nanostructure in nitrided Fe–Cr alloys by cyclic “dissolution–precipitation” deformation-induced transformations

Structural-phase transformations in surface layers of iron and Fe? Cr? (Ni) alloys subjected to ion-plasma nitriding and subsequent cold plastic compression shear deformation in Bridgman anvils have been investigated by the methods of Mössbauer spectroscopy, transmission electron microscopy and X-ray analysis. It has been shown that the deformation-induced cyclic phase “dissolution–precipitation” transformations of nitrides in alloys lead to the formation of nitrogen oversaturated solid solutions, precipitation of secondary nitrides and nanostructurization of the metal matrix.     

Investigation of Cr-atom clustering in Fe‒Cr model alloys under irradiation

Irradiation-induced microstructure in Fe?Cr model alloys, 0.5 MeV-He ion-irradiated at room temperature, was investigated by atom probe tomography (APT). The APT results showed the formation of Cr-atom clustering depending on the ion-penetration depth. Although the Cr-atom clustering was observed in the irradiation damaged zone, this effect was not dominant in the less-damaged zone. In addition, we performed computer simulations using the Metropolis–Monte Carlo (MMC) method for investigating the tendency to form Cr-atom clustering in binary Fe?Cr alloys. The simulation results revealed the formation of Cr-atom clustering. The degree of Cr-atom clustering for the APT analysis and the MMC simulation was verified by plotting the Cr?Cr radiation distribution function. It was found that the number of Cr atoms, located in the first and second nearest-neighboring sites, increased significantly. Both results support the formation of Cr-clustering, which is believed to be a source of radiation hardening. The application of two techniques, APT and the MMC simulation, provided complementary information on the radiation-induced microstructure.     

First principles study of behavior of helium at Fe(110)–graphene interface

Recently,metal-graphene nanocomposite system has aroused much interest due to its radiation tolerance behavior.However,the related atomic mechanism for the metal-graphene interface is still unknown.Further,stainless steels with Fe as main matrix are widely used in nuclear systems.Therefore,in this study,the atomic behaviors of point defects and helium(He) atoms at the Fe(110)-graphene interface are investigated systematically by first principles calculations.The results indicate that graphene interacts strongly with the Fe(110) substrate.In comparison with those of the original graphene and bulk Fe,the formation energy values of C vacancies and Fe point defects decrease significantly for Fe(110)-graphene.However,as He atoms have a high migration barrier and large binding energy at the interface,they are trapped at the interface once they enter into it.These theoretical results suggest that the Fe(110)-graphene interface acts as a strong sink that traps defects,suggesting the potential usage of steel-graphene with multiply interface structures for tolerating the radiation damage.     

Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni–Fe–Cr alloys

Concentrated solid-solution alloys(CSAs) have demonstrated promising irradiation resistance depending on their compositions. Under irradiation, various defects can be produced. One of the most important parameters characterizing the defect production and the resulting defect number is the threshold displacement energies(E_d). In this work, we report the results of E_dvalues in a series of Ni–Fe–Cr concentrated solid solution alloys through molecular dynamics(MD)simulations. Based on several different empirical potentials, we show that the differences in the E_dvalues and its angular dependence are mainly due to the stiffness of the potential in the intermediate regime. The influences of different alloying elements and temperatures on E_dvalues in different CSAs are further evaluated by calculating the defect production probabilities. Our results suggest a limited influence of alloying elements and temperature on E_dvalues in concentrated alloys. Finally, we discuss the relationship between the primary damage and E_dvalues in different alloys. Overall, this work presents a thorough study on the E_dvalues in concentrated alloys, including the influence of empirical potentials,their angular dependence, temperature dependence, and effects on primary defect production.     

Modelling the diffusion of self-interstitial atom clusters in Fe–Cr alloys

The results of molecular dynamics simulations of the diffusion of self-interstitial atom clusters in Fe–Cr alloys of different Cr content are presented. It is shown that, with increasing Cr concentration, the cluster diffusivity first decreases and then increases, in accordance with the predictions of a model developed recently and based on molecular static calculations. The minimum diffusivity is found at about 10 at% Cr for small clusters and it shifts towards lower concentration with increasing cluster size. The migration energy of SIA clusters is found to lie in between the binding energy of a Cr atom with a crowdion and half of it. This indicates that the mechanism of cluster migration is via the movement of individual crowdions from one Cr atom to another. The values obtained statically are much higher and are argued to be more reliable due to better sampling of different configurations in a bigger simulation box.     

Microstructural evolution in Al–Mn–Cu–(Be) alloys

This study investigates the effects of alloying elements on the microstructural evolution of Al-rich Al–Mn–Cu–(Be) alloys during solidification, and subsequent heating and annealing. The samples were characterised using scanning electron microscopy, energy dispersive X-ray spectroscopy, synchrotron X-ray diffraction, time-of-flight secondary-ion mass spectroscopy, and differential scanning calorimetry. In the ternary Al₉₄Mn₃Cu₃ (at%) alloy, the phases formed during slower cooling (≈1?K?s^?1) can be predicted by the known Al–Mn–Cu phase diagram. The addition of Be prevented the formation of Al₆Mn, decreased the fraction of τ₁-Al₂₉Mn₆Cu₄, and increased the fraction of Al₄Mn. During faster cooling (≈1000?K?s^?1), Al₄Mn predominantly formed in the ternary alloy, whereas, in the quaternary alloys, the icosahedral quasicrystalline phase dominated. Further heating and annealing of the alloys caused an increase in the volume fractions of τ₁ in all alloys and Be₄Al (Mn,Cu) in quaternary alloys, while fractions of all other intermetallic phases decreased. Solidification with a moderate cooling rate (≈1000?K?s^?1) caused considerable strengthening, which was reduced by annealing for up to 25% in the quaternary alloys, while hardness remained almost the same in the ternary alloy.     

Monte Carlo simulations of copper clustering in Fe–Cu alloys under irradiation

We present the computational approach for studying the microstructures of Cu clusters in Fe–Cu alloys by combining the molecular dynamics (MD) simulation and Monte Carlo methods. The MD simulation is used to characterize the primary damage resulting from the displacement cascade in Fe. Then, using the Metropolis Monte Carlo methods, the microstructure of the Cu clusters is predicted under the assumption that the system will evolve towards the equilibrium state. The formation of the Cu clusters is apparent for Fe–Cu alloys of a higher Cu content (1.0 w/o), whereas the degree of Cu clustering is not significant for the lower Cu content (0.1 w/o) alloys. The atomic configuration of the Cu–vacancy complex under irradiation, produced by this simulation, is in a fair agreement with the experiments. The simulation is expected to provide important information on the Cu-cluster morphology, which is useful for experimental data analysis.     

Positron annihilation study of the vacancy clusters in ODS Fe–14Cr alloys

Abstract

Oxide dispersion strengthened Fe14Cr and Fe14CrWTi alloys produced by mechanical alloying and hot isostatic pressing were subjected to isochronal annealing up to 1400 °C, and the evolution and thermal stability of the vacancy-type defects were investigated by positron annihilation spectroscopy (PAS). The results were compared to those from a non-oxide dispersion strengthened Fe14Cr alloy produced by following the same powder metallurgy route. The long lifetime component of the PAS revealed the existence of tridimensional vacancy clusters, or nanovoids, in all these alloys. Two recovery stages are found in the oxide dispersion strengthened alloys irrespective of the starting conditions of the samples. The first one starting at T > 750 °C is attributed to thermal shrinkage of large vacancy clusters, or voids. A strong increase in the intensity of the long lifetime after annealing at temperatures in the 800–1050 °C range indicates the development of new vacancy clusters. These defects appear to be unstable above 1050 °C, but some of them remain at temperatures as high as 1400 °C, at least for 90 min.     

Origin of the strong influence of rhodium on the Curie temperature of Pd–Fe alloys: the spin reorientation in (Pd100−xRhx)90Fe10 alloys

The hyperfine field distributions and the local spin configurations for Fe atoms in the (Pd_100−xRh_x)₉₀Fe₁₀ alloys for x=0, 10 and 20 are investigated by the Mössbauer spectroscopy technique. It was found that the anomalous behavior of T_C in these alloys is attributable to the spin reorientation in some part of Fe atoms with the formation of local antiferromagnetic spin configurations.     

Propagation Ultrasound Velocity at Plastic Deformation of Fe–Cr–Ni Alloy within 180–318 K

Russian Physics Journal - The paper studies the mechanical properties of the Fe–Ni–Cr alloy and the ultrasound propagation velocity (Rayleigh waves) during its plastic deformation...     

Solvation of halogen ions in aqueous solutions at 500 K–600 K under 100 atm

Structural properties of the pure water and halogen solutions at high temperatures and pressures are studied by using the molecular dynamics simulations and quantum molecular simulations. The related characters are calculated as functions of temperature and pressure. The results show that the hydrogen bonded networks become looser as temperature increases,with the collapse of the traditional tetrahedral structure. It is similar to the concentration-dependent collapse in the Na Cl solutions. However, adding other halogen elements has no further effects on the already weakly bonded water molecules.At the phase changing points, the process of hydration is evident for the bigger ions, so that the bigger the ion is, the smaller a cluster is formed.     

Effects of damage rate on Cu precipitation in Fe–Cu model alloys under neutron irradiation

The formation of Cu precipitates and point defect clusters was investigated in two Fe–Cu binary model alloys, Fe–0.3Cu and Fe–0.6Cu, irradiated at 573?K at three different damage rates, namely 3.8?×?10^?10, 1.5?×?10^?8 and 5?×?10^?8?dpa (displacements per atom)/s, up to about 1.6?×?10^?2?dpa. Results of positron annihilation experiments indicated that Cu precipitates were formed in these irradiations with different damage rates. The growth of Cu precipitates does not increase monotonously with increasing irradiation dose, but it rather depends on the nucleation and growth of microvoids. It is also clear that the nucleation and growth of microvoids are influenced by the irradiation dose rate.     

Simulation of a vacancy defect at the C(111)–2 × 1 surface

The configurations of a vacancy defect on the C(111)–2 × 1 surface, containing atoms with one or two dangling bonds, possessing a high adsorption activity, are calculated. We study the configurations of the vacancy defect at the surface of diamond C(111)–2 × 1 using the semiempirical MNDO method (MOPAC) and the ab initio Hartree–Fock method (PC GAMESS). We calculate the energies of clusters, the orders of atomic bonds, the populations of atomic orbitals, and the localized molecular orbitals.     

Behaviour of vacancies in dilute Fe–Re alloys: a positron annihilation study

Positron annihilation lifetime spectroscopy was used in a room temperature study of the influence of heat treatment on behaviour of vacancies in Fe_0.97Re_0.03 and Fe_0.94Re_0.06 alloys. In this experiment, the vacancies were created during the formation and further mechanical processing of the iron systems under consideration so the lifetime spectra of positrons were collected at least twice. The first samples were taken just after the melting process in an arc furnace, and the second ones were taken for the specimens annealed at 1,270 K and then cold-rolled at room temperature. After that, the spectra were measured for all studied samples after annealing at some temperatures gradually increasing from 300 to 1,270 K. It was found that vacancy-Re pairs are the dominant type of structural defects in alloys just after the melting process. In the case of alloys after a cold rolling process, the dominant type of structural defects is vacancies associated with edge dislocations. Moreover, for cold-rolled samples annealed at 473–573 K, the growth of the vacancy clusters associated with edge dislocations is observed by an increase in the mean positron lifetime. Finally, at temperatures above 573 K, vacancy clusters associated with edge dislocations as well as vacancy-Re pairs become unstable, and freely migrating vacancies sink at grain boundaries.     

Absorption spectrum of HDO in the 1.06 μm region at a temperature of 1000 K

In the 9387–9450 cm^–1 region at temperatures of 300–1000 K, we have used an intracavity laser spectrometer based on a neodymium laser with threshold sensitivity to absorption 10^–8 cm^–1 and spectral resolution 0.035 cm^–1 to study the absorption spectrum of D₂¹⁶O, H₂¹⁶O, and HD¹⁶O vapor. The high-temperature spectrum contains more than 450 absorption lines, 240 of which are assigned to the HDO isotopomer. The absorption lines of HDO were identified and belong to nine vibrational transitions: 3ν₂ +ν₃, 2ν₁ + 3ν₂, 2ν₁ + ν₃, 4ν₂ + ν₃, 7ν₂, ν₁ + 2ν₂ + ν₃, ν₁ + 5ν₂, ν₁ + 2ν₂, and 3ν₃ – ν₂.     

Electron irradiation-enhanced core/shell organization of Al(Cr,Fe, Mn)Si dispersoids in Al–Mg–Si alloys

The age hardening 6061-T6 aluminium alloy has been chosen as structural material for the core vessel of the material testing Jules Horowitz nuclear reactor. The alloy contains incoherent Al(Cr, Fe, Mn)Si dispersoids whose characterization by energy-filtered transmission electron microscopy (EFTEM) analysis shows a core/shell organization tendency where the core is (Mn, Fe) rich, and the shell is Cr rich. The present work studies the stability of this organization under irradiation. TEM characterization on the same particles, before and after 1 MeV electron irradiation, reveals that the core/shell organization is enhanced after irradiation. It is proposed that the high level of point defects, created by irradiation, ensures a radiation-enhanced diffusion process favourable to the unmixing forces between (Fe, Mn) and Cr. Shell formation may result in the low-energy interface segregation of Cr atoms within the (Fe, Mn) system combined with the unmixing of Cr, Fe and Mn components.