Athermal migration of vacancies in iron and copper induced by electron irradiation

Abstract

Irradiation with high-energy particles induces athermal migration of point defects, which affects defect reactions at low temperatures where thermal migration is negligible. We conducted molecular dynamics simulations of vacancy migration in iron and copper driven by recoil energies under electron irradiation in a high-voltage electron microscope. Minimum kinetic energy required for migration was about 0.8 and 1.0 eV in iron and copper at 20 K, which was slightly higher than the activation energy for vacancy migration. Around the minimum energy, the migration succeeded only when a first nearest neighbour (1NN) atom received the kinetic energy towards the vacancy. The migration was induced by higher kinetic energies even with larger deflection angles. Above several electron-volts and a few 10s of electron-volts, vacancies migrated directly to 2NN and 3NN sites, respectively. Vacancy migration had complicated directional dependence at higher kinetic energies through multiple collisions and replacement of atoms. The probability of vacancy migration increased with the kinetic energy and remained around 0.3–0.5 jumps per recoil event for 20–100 eV. At higher temperatures, thermal energies slightly increased the probability for kinetic energies less than 1.5 eV. The cross section of vacancy migration was 3040 and 2940 barns for 1NN atoms in iron and copper under irradiation with 1.25 MV electrons at 20 K: the previous result was overestimated by about five times.     

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.     

Defects,phase transitions and dynamical disorder in superionic protonic conductors H3OUO2PO4 · 3H2O and CsHSO4

Specific properties of the hydrogen bond and protons appear to be responsible for the formation of the quasi-liquid state of conducting ions and the resulting superionic behaviour. This state is reached by successive phase transitions involving the mobile species and their interactions with a more or less rigid framework. H₃OUO₂PO₄ · 3H₂O (HUP) and CsHSO₄ can be considered as models of wet and dry superionic conduction, respectively. Interactions between static effects and dynamical disorder as well as the coupling between sublattices are discussed in relation to results obtained by calorimetry, impedance spectroscopy (up to 10 GHz), vibrational spectroscopy and quasi-elastic neutron scattering.     

Phase transitions in LiKSO4: Low-temperature neutron diffraction results

Results of a detailed crystallographic study of the structural phase transitions in LiKSO₄, carried out using single crystal neutron diffraction at ambient and below-ambient temperatures (300–100 K), are presented. The study indicates two clear phase transitions at 205 K (from space group P6₃ to space group P31c), at 189 K (to space group Cc) and a third transition at about 130 K in the cooling cycle. The corresponding temperatures are 250 K, 200 K and 138 K in the heating cycle. The existence of twins, mixed phases, and extremely sluggish kinetics for the various phase transitions, as well as the structural details of the various phases in this mixed salt, can explain the apparent inconsistencies in the results of several experimental investigations reported in the literature.     

Phase transformations and structural characteristics of AL–Cu–Co(–Si) decagonal phase

The phase transformations and structural characteristics of the Al-Cu-Co-Si alloy have been studied by neutron diffraction and high-resolution electron microscopy. The Al₆₅Cu_17.5Co_17.5 decagonal phase is stable in the temperature range between 973 K and 1350 K. At the low-temperature end, it relaxes to a microcrystalline approximant structure. At the high-temperature end, it melts directly into liquid. Two distinct orthorhombic phases are identified in the Al₆₃Cu_17.5Co_17.5Si₂ microcrystalline structure. They are composed of several structure units that can also construct the Penrose tiling. Because of lack of units, a single orthorhombic phase cannot undergo the transformation towards the high-temperature decagonal phase. An analysis of the orientation relationships between the CsCl and orthorhombic phases leads to the definition of Penrose tiling-like subnetworks inside the orthorhombic unit cells so that these orthorhombic phases can be regarded as the periodic patchworks of quasiperiodic subnetworks.     

Solvable models of temporally correlated random walk on a lattice

We seek the conditional probability functionP(m,t) for the position of a particle executing a random walk on a lattice, governed by the distributionW(n, t) specifying the probability ofn jumps or steps occurring in timet. Uncorrelated diffusion occurs whenW is a Poisson distribution. The solutions corresponding to two different families of distributionsW are found and discussed. The Poissonian is a limiting case in each of these families. This permits a quantitative investigation of the effects, on the diffusion process, of varying degrees of temporal correlation in the step sequences. In the first part, the step sequences are regarded as realizations of an ongoing renewal process with a probability densityψ(t) for the time interval between successive jumps.W is constructed in terms ofψ using the continuous-time random walk approach. The theory is then specialized to the case whenψ belongs to the class of special Erlangian density functions. In the second part,W is taken to belong to the family of negative binomial distributions, ranging from the geometric (most correlated) to the Poissonian (uncorrelated). Various aspects such as the continuum limit, the master equation forP, the asymptotic behaviour ofP, etc., are discussed.     

Monitoring cooperative equilibria in a stochastic differential game

This paper deals with a class of equilibria which are based on the use of memory strategies in the context of continuous-time stochastic differential games. In order to get interpretable results, we will focus the study on a stochastic differential game model of the exploitation of one species of fish by two competing fisheries. We explore the possibility of defining a so-called cooperative equilibrium, which will implement a fishing agreement. In order to obtain that equilibrium, one defines a monitoring variable and an associated retaliation scheme. Depending on the value of the monitoring variable, which provides some evidence of a deviation from the agreement, the probability increases that the mode of a game will change from a cooperative to a punitive one. Both the monitoring variable and the parameters of this jump process are design elements of the cooperative equilibrium. A cooperative equilibrium designed in this way is a solution concept for a switching diffusion game. We solve that game using the sufficient conditions for a feedback equilibrium which are given by a set of coupled HJB equations. A numerical analysis, approximating the solution of the HJB equations through an associated Markov game, enables us to show that there exist cooperative equilibria which dominate the classical feedback Nash equilibrium of the original diffusion game model.This research was supported by FNRS-Switzerland, NSERC-Canada, FCAR-Quebec.     

中国聚变工程实验堆水冷包层钢构件流道成形控制研究

针对CFETR水冷包层流道钢构件热等静压制备时易变形压塌问题,利用单轴扩散焊设备开展了焊接工艺参数优化试验。在此基础上,重新设计了流道焊接界面位置和尺寸,用两步热等静压扩散焊法制备出了流道变形可控的平板型第一壁钢构件模块。优化试验表明,低活化钢试样的固相扩散焊温度需高于950℃,焊后经过760℃/60min回火热处理试样力学性能可以得到有效回复。     

灵芝酸A对人肝癌细胞的辐射增敏效应的初步研究

本研究旨在初步探讨灵芝酸A(GAA)对人肝癌细胞系HepG2在高LET中子和低LET的γ射线条件下的辐射敏感性的影响及差异。研究中,我们用CCK-8方法检测不同浓度GAA对HepG2增殖抑制作用。选取低浓度(5μmol/L)GAA预处理细胞24 h,分别给予不同剂量的中子辐照或γ射线辐照,分别检测克隆存活率、细胞凋亡和γH2AX蛋白的foci的形成。结果表明:在不加GAA的情况下,高LET中子辐射比低LET的γ射线对细胞产生的凋亡比例高;在添加了GAA后,与未加GAA对照组相比,诱导细胞凋亡的比例明显增加;另外,加GAA处理后,细胞增殖抑制率也随着辐照剂量的增加而增高。即GAA能增加HepG2细胞的辐射敏感性,而在同样GAA剂量下,HepG2细胞对高LET中子辐射比低LET的γ射线更敏感。由此,这项研究说明灵芝酸或可开发成为一种天然辐射增敏剂,从而为癌症特别是肝癌的放疗提供新的辅助治疗方法。