Dynamic behaviour of nanometre-sized defect clusters emitted from an atomic displacement cascade in Au at 50 K

Abstract

We demonstrate the emission of nanometre-sized defect clusters from an isolated displacement cascade formed by irradiation of high-energy self-ions and their subsequent 1-D motion in Au at 50 K, using in situ electron microscopy. The small defect clusters emitted from a displacement cascade exhibited correlated back-and-forth 1-D motion along the [?1 1 0] direction and coalescence which results in their growth and reduction of their mobility. From the analysis of the random 1-D motion, the diffusivity of the small cluster was evaluated. Correlated 1-D motion and coalescence of clusters were understood via elastic interaction between small clusters. These results provide direct experimental evidence of the migration of small defect clusters and defect cascade evolution at low temperature.     

Point defect processes in neutron irradiated Ni,Fe–15Cr–16Ni and Ti-added modified SUS316SS

The defect structures in Ni, Fe–15Cr–16Ni and Ti-added modified SUS316SS (modified SUS316) were examined after neutron irradiation below 0.3 dpa by the Japan Materials Testing Reactor and Belgian Reactor 2 to compare their defect structural evolution. The growth behaviour of interstitial-type dislocation loops (I-loops), stacking fault tetrahedra (SFTs) and voids was found to be quite different among these specimens. I-loops developed at lower temperatures in Ni than in Fe–15Cr–16Ni and modified SUS316, and more swelling occurred in Ni than in Fe–15Cr–16Ni. Finally, there were no voids in modified SUS316. These results were analysed in terms of the I-loop energy. A large discrepancy was found between the analytical results and experimental observations for Ni and modified SUS316, which suggests the formation of unfaulted I-loops directly from collision cascades. The growth of SFTs was detected in Fe–15Cr–16Ni and modified SUS316, and can be explained by a change in the dislocation bias of SFTs resulting from the absorption of alloying elements.     

Rates of diffusion controlled reactions for one-dimensionally-moving species in 3D space

ABSTRACT

The asymmetry in diffusion dimensionality between self-interstitial atom (SIA) clusters and vacancies is a fundamental feature of irradiation damage in crystals, leading to a defect buildup imbalance that manifests itself as measurable dimensional and mechanical property changes. It is well known that, while vacancies and mobile vacancy clusters diffuse in a three-dimensional (3D) fashion, SIA clusters perform one-dimensional motion along mostly rectilinear trajectories. Despite this, a complete set of kinetic coefficients, including coagulation reaction rates and sink strengths, does not exist for 1D-moving objects. In this paper, we derive analytical expressions for these coefficients from continuum diffusion theory particularised to 1D motion. Moreover, we carry out kinetic Monte Carlo simulations of numerical replicas of the geometry of diffusing particles and sinks to validate the proposed solutions. Our simulations, which are conducted entirely independently from the analytical derivations, reveal excellent agreement with the proposed expressions, adding confidence to their validity. We compare the 1D and 3D cases and discuss their relevance for kinetic codes for damage accumulation calculations.     

Effect of fused silica subsurface defect site density on light intensification

The effect of defect density on the modulation of incident laser waves is investigated. First, based on the actual defect distribution in the subsurface of fused silica, a three-dimensional (3D) grid model of defect sites is constructed. The 3D finite-difference time-domain method is developed to solve the Maxwell equations. Then the electrical field intensity in the vicinity of the defect sites in the subsurface of fused silica is numerically calculated. The relationships between the maximal electrical field intensity in fused silica and the geometry of the defect sites are given. The simulated results reveal that the modulation becomes more remarkable with an increase of the defect density. In addition, the effect of the distribution mode of defects on modulation is discussed. Meanwhile, the underlying physical mechanism is analyzed in detail.     

A dislocation dynamics study of the strength of stacking fault tetrahedra. Part I: interactions with screw dislocations

We present a comprehensive dislocation dynamics (DD) study of the strength of stacking fault tetrahedra (SFT) to screw dislocation glide in fcc Cu. Our methodology explicitly accounts for partial dislocation reactions in fcc crystals, which allows us to provide more detailed insights into the dislocation–SFT processes than previous DD studies. The resistance due to stacking fault surfaces to dislocation cutting has been computed using atomistic simulations and added in the form of a point stress to our DD methodology. We obtain a value of 1658.9 MPa, which translates into an extra force resolved on the glide plane that dislocations must overcome before they can penetrate SFTs. In fact, we see they do not, leading to two well differentiated regimes: (i) partial dislocation reactions, resulting in partial SFT damage, and (ii) impenetrable SFT resulting in the creation of Orowan loops. We obtain SFT strength maps as a function of dislocation glide plane-SFT intersection height, interaction orientation, and dislocation line length. In general SFTs are weaker obstacles the smaller the encountered triangular area is, which has allowed us to derive simple scaling laws with the slipped area as the only variable. These laws suffice to explain all strength curves and are used to derive a simple model of dislocation–SFT strength. The stresses required to break through obstacles in the 2.5–4.8-nm size range have been computed to be 100–300 MPa, in good agreement with some experimental estimations and molecular dynamics calculations.     

Reliability of a multi-state system subject to shocks using phase-type distributions

The reliability of a multi-state system is considered. The system is subject to both internal wear-out and external shocks causing damage that cumulates as shocks follow one another. As a consequence of this cumulating damage, the system wear-out process can be affected.     

Principles of the micromechanics of material damage. 1. Long-term damage

The principles of the theory of long-term damage based on the mechanics of stochastically inhomogeneous media are set out. The process of damage is modeled as randomly dispersed micropores resulting from the destruction of microvolumes. A failure criterion for a single microvolume is associated with its long-term strength dependent on the relationship of the time to brittle failure and the difference between the equivalent stress and the Huber-von Mises failure stress, which is assumed to be a random function of coordinates. The stochastic elasticity equations for porous media are used to determine the effective moduli and the stress-strain state of microdamaged materials. The porosity balance equation is derived in finite-time and differential-time forms for given macrostresses or macrostrains and arbitrary time using the properties of the distribution function and the ergodicity of the random field of short-term strength as well as the dependence of the time to brittle failure on the stress state and the short-term strength. The macrostress-macrostrain relationship and the porosity balance equation describe the coupled processes of deformation and long-term damage __________ Translated from Prikladnaya Mekhanika, Vol. 43, No. 2, pp. 108–121, February 2007. For the centenary of the birth of G. N. Savin.     

Strong water repellency effect on SiO<Subscript>2</Subscript> films processed at a nanometric scale

The present study deals with the creation of nano-rough surfaces with stable and controlled high hydrophobicity. These surfaces were obtained by combining the ion track etching technique with a simple functionalization by grafting perfluoroctyltrichlorosilane (PFOTS) molecules. Surface morphology was investigated by AFM observations which evidenced a self-affine fractal structure with a fractal dimension D_f ~ 2.6. The study of the wetting properties of these surfaces allowed to elucidate the conditions for observing a high hydrophobicity phenomenon and to predict the contact angle values for surfaces designed at a nanometric scale.     

The effect of tamper layer on the explosion dynamics of atom clusters

The behavior of small samples in very short and intense hard X-ray pulses is studied by molecular dynamics type calculations. The main emphasis is put on the effect of various tamper layers about the sample. This is discussed from the point of view of structural imaging of single particles, including not only the distortion of the structure but also the background conditions. A detailed picture is given about the Coulomb explosion, with explanation of the tampering mechanism. It is shown that a thin water layer is efficient in slowing down the distortion of the atomic structure, but it gives a significant contribution to the background.     

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde

Crotonaldehyde, a common environmental pollutant and product of endogenous lipid peroxidation, reacts with guanine to form DNA adducts with pronounced genotoxicity and mutagenicity. Here, we explore the molecular mechanism of this adduct formation using double-hybrid density functional theory methods. The reaction can be envisaged to occur in a two-step fashion via an aza-Michael addition leading to an intermediate ring-open adduct followed by a cyclization reaction giving the mutagenic ring-closed adduct. We find that (i) a 1,2-type addition is favored over a 1,4-type addition for the aza-Michael addition, and (ii) an initial tautomerization of the guanine moiety in the resulting ring-open adduct significantly reduces the barrier toward cyclization compared to the direct cyclization of the ring-open adduct in its keto-form. Overall, the aza-Michael addition is found to be rate-determining. We further find that participation of a catalytic water molecule significantly reduces the energy barriers of both the addition and cyclization reaction. © 2018 Wiley Periodicals, Inc.