Simulation of displacement cascades in Ni–Al ordered alloys

Abstract

Molecular dynamics was used to investigate defect production induced by displacement cascades in ordered intermetallic alloys NiAl and Ni₃Al. The composite potentials obtained from the embedded atom potentials (EAM) and the universal function of Biersack and Ziegler were used. The number of point defects and their final structure produced by displacement cascades were investigated and compared with the standard NRT prediction. Crystalline structure, atomic mixing and chemical disordering were also studied during the evolution of the cascades, by measuring their characteristic parameters in the cells of the subdivided crystal.     

The diffraction-dependence of electron damage in a high voltage electron microscope

Abstract

In a high voltage electron microscope the intense electron beam used for imaging can cause visible aggregates of point defects to form in metals in just a few minutes. The diffraction-dependence of the defect cluster production was studied experimentally in Cu and Fe using a 1000 kV electron microscope. Also, a simple method for calculating the diffraction-dependence of the atomic displacement rate was devised from multiple-beam wave-mechanical diffraction theory. The calculations indicate that the rate of point defect production should vary at most by a factor of ～1.7 with Bragg deviation in systematic diffraction cases, and that this variation should decrease rapidly with increasing depth in the crystal. The experimental observations are consistent with these predictions. In addition, the theory allows the diffraction-dependence of the displacement rate to be explained in terms of Bloch wave properties. Some new observations of the defect structures in electron-irradiated Cu and Fe are also described.     

Simulation of low energy displacement processes in a dilute cu-au alloy

Abstract

Research into displacement cascade processes in alloy systems has received little attention, yet is potentially of interest because issues such as the effect of solutes on the displacement threshold and the defect distribution and movement in cascades are important. As part of a wider study, we have initially considered the minor substitutional solute Au in a Cu matrix, and have used molecular dynamics to investigate the properties of point defects, the threshold displacement energy E_d, and temporal and spatial distribution of defects in low-energy (≤500 eV) displacement cascades. The results show that the influence of the solute on the properties of defects is important and that E_d is dramatically different from its form in pure copper. In comparison with pure copper, the recoil of the Au solute gives rise to a higher peak at longer times in the number of displaced atoms in the generation of a displacement cascade. The influence of this on defect density in the cascade and the final number and arrangement of defects has been investigated.     

Effect of collision cascade induced fluctuations in point defect concentrations on the void growth kinetics

Abstract

The point defect production in collision cascades causes fluctuations of vacancy and interstitial concentrations. These fluctuations are shown to affect the void growth kinetics in irradiated metals. In the present paper the analysis of the void distribution behaviour as a function of void sizes is considered. Remarkable changes in void kinetics can exist when the dislocation density is comparatively small. Under conditions determined in the present paper, the cascade induced fluctuations of the void growth rate lead to some decrease in the void density in irradiated metals. Moreover, the spatially inhomogeneous void shrinkage prevails over the homogeneous one.     

Microstructural evolution in metals during helium and proton irradiations

Abstract

Recent investigations of helium-implanted and proton irradiated metals at medium temperatures (T≤100°C) have demonstrated the importance of high energy cascade effects for the microstructural evolution. They can effect the formation and the evolution of He densities in small bubbles formed by He implantation and are important also for the formation of periodic walls of defect clusters, a phenomenon observed under proton irradiations. Experimental results obtained by transmission electron microscopy and differential dilatometry for MeV irradiations of Cu and Ni are summarized and compared with observations after heavy-ion and neutron irradiations.     

Damage production and annealing in ion-irradiated FCC metals

Abstract

Damage production, radiation annealing and stage I recovery in some FCC metals irradiated with ～ 1 MeV and ～ 100 MeV ions near 10 K are studied using electrical resistivity measurements. For ～ 1 MeV light and heavy ion irradiations, the fraction of stage I recovery and the damage efficiency decrease with the PKA median energy. For ～ 100 MeV heavy ion irradiations, an anomalous reduction of stage I recovery and a large cross-section for subthreshold recombination are found in Ni, and an enhancement of the damage efficiency is found in Cu; they are interpreted as due to the electron excitation by irradiating ions and the subsequent energy transfer from excited electrons to lattice atoms. Simultaneous differential equations describing the production and radiation annealing of two or more types of defects are solved, where the respective defect concentration is expressed as a function of fluence.     

Displacement damage and transmutations in metals under neutron and proton irradiation

The knowledge of the defect and impurity generation rates, as well as the defect spatial distribution, is the corner stone for the understanding of the evolution of material properties under irradiation. This knowledge is also an essential element for comprehensive experimental simulations of the behavior of irradiated materials.In this article the interaction of neutron and proton irradiation with metals is discussed with respect to displacement damage production. Charged particle irradiation is also briefly illustrated. After discussion of the primary interaction of projectiles (neutrons, charged particles in general, and protons in particular) with target atoms/nuclei, we describe the interaction of a recoil atom with other target atoms resulting in the slowing down of the projectile, displacement damage, impurity atom production due to nuclear reactions, and the creation of atomic displacement cascades. Then the further evolution of defect structure is discussed. The next section, devoted to subcascade formation, is divided into two parts. The first experimental evidence of subcascade formation under neutron and charged particle irradiation is presented. Then the models of subcascade formation are described. Finally we review the models for the calculation of displacement damage and show how these models can be applied to displacement damage calculation under neutron irradiation with a demonstration of a real application of the methods discussed to several nuclear facilities. To cite this article: P. Vladimirov, S. Bouffard, C. R. Physique 9 (2008).     

Recent radiation damage studies and developments of the Marlowe code

Radiation damage in materials relevant to applications evolves over time scales spanning from the femtosecond – the characteristic time for an atomic collision – to decades – the aging time expected for nuclear materials. The relevant kinetic energies of atoms span from thermal motion to the MeV range.The question motivating this contribution is to identify the relationship between elementary atomic displacements triggered by irradiation and the subsequent microstructural evolution of metals in the long term. The Marlowe code, based on the binary collision approximation (BCA) is used to simulate the sequences of atomic displacements generated by energetic primary recoils and the Object Kinetic Monte Carlo code LAKIMOCA, parameterized on a range of ab initio calculations, is used to predict the subsequent long-term evolution of point defect and clusters thereof. In agreement with full Molecular Dynamics, BCA displacement cascades in body-centered cubic (BCC) Fe and a face-centered cubic (FCC) Fe\bond Ni\bond Cr alloy display recursive properties that are found useful for predictions in the long term.The case of defects evolution in W due to external irradiation with energetic H and He is also discussed. To this purpose, it was useful to extend the inelastic energy loss model available in Marlowe up to the Bethe regime. The last version of the Marlowe code (version 15) was delivered before message passing instructions softwares (such as MPI) were available but the structure of the code was designed in such a way to permit parallel executions within a distributed memory environment. This makes possible to obtain N different cascades simultaneously using N independent nodes without any communication between processors. The parallelization of the code using MPI was recently achieved by one author of this report (C.J.O.). Typically, the parallelized version of Marlowe allows simulating millions of displacement cascades using a limited number of processors (<64) within only few hours of CPU time.     

Structure and stability of clusters on metal surfaces

Small clusters of 3d metals Ni/Ni(001), Cu/Cu(001), 4d-Pd/Pd(001), Ag/Ag(001), 5d-Pt/Pt(001), and Au/Au(001) are investigated by semiempirical methods using multiparticle interatomic interaction potentials. It is shown that the same magic numbers (4, 6, and 9) are characteristic for all metals indicated; these numbers are determined by the symmetry characteristics of the clusters, related to the morphology of the fcc (001) substrate. It is shown for Pt/Pt(111) that small clusters of seven, ten, and more atoms are stable for the fcc (111) surface. This confirms that the magic numbers are associated with the symmetry of the clusters. Fiz. Tverd. Tela (St. Petersburg) 41, 1329–1334 (July 1999)     

Simulating high energy cascades in metals

Abstract

The processes of radiation damage, from initial defect production to microstructure evolution, occur over a wide spectrum of time and size scales. An understanding of the fundamental aspects of these processes requires a spectrum of theoretical models, each applicable in its own time and distance scales. As elements of this multi-model approach, molecular dynamics and binary collision simulations play complementary roles in the characterization of the primary damage state of high energy collision cascades. Molecular dynamics is needed to describe the individual point defects in the primary damage state with the requisite physical reality. The binary collision approximation is needed to model the gross structure of statistically significant numbers of high energy cascades. Information provided by both models is needed for connecting the defect production in the primary damage state with the appropriate models of defect diffusion and interaction describing the microstructure evolution. Results of binary collision simulations of high energy cascade morphology are reviewed. The energy dependence of freely migrating defect fractions calculated in recent molecular dynamics simulations are compared to results obtained much earlier with a binary collision/annealing simulation approach. The favorable agreement demonstrates the viability of the multi-model approach to defect production in high energy cascades.     

Generalized stacking fault energy in FCC metals with MEAM

The second nearest-neighbor modified embedded atom method (2NN-MEAM) is used to investigate the generalized stacking fault (GSF) energy surfaces of eight FCC metals Cu, Ag, Au, Ni, Pd, Pt, Al and Pb. An offset is observed in all the metals for the displacement δ_us of unstable stacking fault energy from the geometrically symmetric displacement point . The offset value is the greatest for Al and the smallest for Ag. By analyzing the stable stacking fault energy γ_sf and unstable stacking fault energy γ_usf, it can be predicted that stacking fault is more favorable in Cu, Ag, Au, and especially in Pd than the other metals, while it is most preferred to create partial dislocation for Ag and to create full dislocation for Al.     

Effect of Ni on growth kinetics,microstructural evolution and crystal structure in the Cu(Ni)–Sn system

Abstract

The role of Ni addition in Cu on the growth of intermetallic compounds in the Cu–Sn system is studied based on microstructure, crystal structure and quantitative diffusion analysis. The diffraction pattern analysis of intermetallic compounds indicates that the presence of Ni does not change their crystal structure. However, it strongly affects the microstructural evolution and diffusion rates of components. The growth rate of (Cu,Ni)₃Sn decreases without changing the diffusion coefficient because of the increase in growth rate of (Cu,Ni)₆Sn₅. For 3 at.% or higher Ni addition in Cu, only the (Cu,Ni)₆Sn₅ phase grows in the interdiffusion zone. The elongated grains of (Cu,Ni)₆Sn₅ are found when it is grown from (Cu,Ni)₃Sn. This indicates that the newly formed intermetallic compound joins with the existing grains of the phase. On the other hand, smaller grains are found when this phase grows directly from Cu in the absence of (Cu,Ni)₃Sn indicating the ease of repeated nucleation. Grain size of (Cu,Ni)₆Sn₅ decreases with further increase in Ni content, which indicates a further reduction of activation barrier for nucleation. The relations for the estimation of relevant diffusion parameters are established considering the diffusion mechanism in the Cu(Ni)–Sn system, which is otherwise impossible in the phases with narrow homogeneity range in a ternary system. The flux of Sn increases, whereas the flux of Cu decreases drastically with the addition of very small amount of Ni, such as 0.5 at.% Ni, in Cu. Analysis of the atomic mechanism of diffusion indicates the contribution from both lattice and grain boundary for the growth of (Cu,Ni)₆Sn₅ phase.     

In situ observation of cascade damage under heavy ion irradiation

Abstract

Collision cascades initiated from high energy PKAs produce defect clusters in crystalline solids irradiated with fast neutrons or energetic ions. They will affect not only an early stage of microstructural evolution but that at high fluence by changing free defect survival rate. To elucidate fundamental processes of cascade damage evolution, in situ observation of microstructure in FCC metals under heavy ion irradiation has been carried out using a combined facility of a 400 kV accelerator and a 200 kV transmission electron microscope installed in the University of Tokyo, Tokai. Defect clusters produced by individual energetic ions are observed during irradiation to examine subcascade formation, interaction of point-defects from cascade damage and related point-defect processes.     

Interaction of Point Defects with Grain Boundaries in fcc Metals

Structures of several symmetrical tilt grain boundaries (GBs) with different tilt axes in Cu and Al and their interaction with vacancies and interstitials are studied using atomistic computer simulations with embedded-atom potentials. The lowest defect formation energy in a GB is found to correlate with the GB energy in both Cu and Al. Importantly, vacancies and self-interstitials in GBs have comparable formation energies, suggesting that both defects are equally important for GB diffusion and other properties. Vacancies in GBs can be either localized at certain sites or be delocalized over several sites. Some GB sites do not support a stable vacancy at all. Self-interstitial atoms can occupy relatively open interatomic positions, form split dumbbell configurations, or give rise to highly delocalized displacement zones. These structural forms of point defects have been observed across the whole set of twelve GBs in Cu and six GBs in Al studied in this paper as well as in our previous work [Interface Science 11, 131–148 (2003)]. It is suggested that these structural forms are general to all GBs in fcc metals. They can be explained by the existence of internal stresses and alternating tension and compression regions in the GB core.     

Grain boundary structure of nanocrystalline Cu processed by cryomilling

The microstructures of cryogenically ball-milled Cu were investigated by high-resolution electron microscopy. It was found that the grain-size reduction is a dislocation-controlled continuous process which consists of the formation of small-angle grain boundaries (GBs), a gradual increase in misorientations as a result of accumulation of more dislocations and, finally, the formation of large-angle GBs. The GBs were generally curved, wavy or faceted, and heavily strained, which are typical characteristics of nanostructured materials. In addition, extrinsic dislocations were found in many GBs, indicating that most are in a high-energy non-equilibrium configuration, which is consistent with observations in equal-channel angular pressing processed Cu, Ni, and Al-Mg, repetitive corrugation and straightening processed Cu and room-temperature ball-milled Cu. These results support a still-disputed concept that GBs in nanostructured metals processed by severe plastic deformation are mostly in non-equilibrium states.     

Mechanism for thermal conductivity in energetic displacement cascades

Abstract

Temperature relaxation inside and outside the energetic displacement cascade in fast neutron-irradiated metals is consistently described. The characteristic time of the energy transfer between phonons and electrons in the damaged area is calculated. The space–time temperature distribution in the cascade damaged area in Fe and Ni is presented. The electron–phonon coupling is shown to play an important role in the evolution of the damaged area due to non-equilibrium between the local phonon and electron systems at the beginning of the cooling phase of the displacement cascade.     

Energy dependence of electron-induced radiation damage in tungsten

Abstract

The energy dependence of low dose damage production in commercial and high purity polycrystalline tungsten wires was studied near 350 K with 1.6 to 2.4 MeV electrons. From resistivity measurements at 291 K the threshold energy for the onset of observable damage was determined as 50 × 2 eV. An ‘effective’ threshold of 52 ±2 eV was also determined by directly fitting the energy dependence of the damage rates to theoretical displacement cross sections calculated from step-function displacement probabilities. A decrease of two orders of magnitude in impurity content reduced damage rates by about a factor of two but did not affect threshold. These results combined with current defect recovery models for tungsten, low temperature threshold data, and computer-calculated bcc damage theory suggest: (1) Observed damage consisted of equal concentrations of vacancies and impurity-trapped Stage I free interstitials. (2) Across Stage II (100 K to 600 K) onset threshold should be within 50 ±2 eV. (3) Minimum recoil energy required for free interstitial production near 0 K is 53 ± 5 eV. (4) Threshold has little dependence on crystal direction. An empirical method is presented for predicting threshold energies in the bcc transition metals by assuming the directional dependence of threshold is directly proportional to that of Young's modulus. By the use of one universal proportionality constant (1.2 × 10^?11 eV.cm²/dyne), thresholds for a number of metals and directions are calculated and shown to have significantly better agreement with experiment than the best available theoretical estimates.     

Formation of single-wall carbon nanohorn aggregates hybridized with carbon nanocapsules by laser vaporization

Single-wall carbon nanohorn (SWNH) aggregates hybridized with carbon nanocapsules (CNCs) were fabricated at a high yield (∼70%). The carbon was laser-vaporized for 2 s into an Ar gas atmosphere with one of the following: Fe, Al, Si, Co, Ni, Cu, Ag, La₂O₃, Y₂O₃, and G₂O₃. By optimizing the Ar gas pressure and metal content, we were able to produce hybridized SWNH structures for Fe, Co, Ni, Cu, and Ag. Possible mechanisms for governing hybrid production, which occurs with smaller CNCs (<100 nm) with only certain metals and carbide, are discussed on the basis of thermal and catalytic graphitization. PACS 61.46.Df; 68.37.Lp; 81.16.Mk     

A thermally activated dislocation-based constitutive flow model of nanostructured FCC metals involving microstructural evolution

Abstract

Due to their interface and nanoscale effects associated with structural peculiarities of nanostructured, face-centered-cubic (FCC) ultrafine-grained/nanocrystalline (UFG/NC) metals, in particular nanotwinned (NT) metals exhibit unexpected deformation behaviours fundamentally different from their coarse-grained (CG) counterparts. These internal boundaries, including grain boundaries and twin boundaries in UFG/NC metals, strongly interact with dislocations as deformation barriers to enhance the strength and strain rate sensitivity (SRS) of materials on the one hand, and play critical roles in their microstructural evolution as dislocation sources/sinks to sustain plastic deformation on the other. In this work, building on the findings of twin softening and (de)twinning-mediated grain growth/refinement in stretched free-standing NT–Ni foils, a constitutive model based on the thermally activated depinning process of dislocations residing in boundaries has been proposed to predict the steady-state grain size and simulate the plastic flow of NT–Ni, by considering the blocking effects of nanotwins on the absorption of dislocations emitted from boundaries. It is uncovered that the stress ratio (η_stress) of effective-to-internal stress can be taken as a signature to estimate the stability of microstructures during plastic deformation. This model not only reproduces well the plastic flow of the stretched NT–Ni foils as well as reported NT–Cu and the steady-state grain size, but also sheds light on the size-dependent SRS and failure of FCC UFG/NC metals. This theoretical framework offers the opportunity to tune the microstructures in the polycrystalline materials to synthesise high performance engineering materials with high strength and great ductility.     

Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation

We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site （by Na and Cr） and metal-site （by isovalent Ni, Zn, Ca, Mg and Mn and aliovalent Cu, Al, In, Mo and Zr） doped LiCoPO4. The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process. The metal doped at Li-site will block the path of Li ion diffusion. The doping by aliovalent transition metals will introduce defect levels in the energy band. It could influence the conductivity insertion voltage.