Highly energetic ions traversing a two-dimensional material such as graphene produce strong electronic excitations. Electrons excited to energy states above the work function can give rise to secondary electron emission, reducing the amount of energy that remains the graphene after the ion impact. Electrons can either be emitted (kinetic energy transfer) or captured by the passing ion (potential energy transfer). To elucidate this behavior that is absent in three-dimensional materials, we simulate the electron dynamics in graphene during the first femtoseconds after ion impact. We employ two conceptually different computational methods: a Monte Carlo (MC) based one, where electrons are treated as classical particles, and time-dependent density functional theory (TDDFT), where electrons are described quantum-mechanically. We observe that the linear dependence of electron emission on deposited energy, emerging from MC simulations, becomes sublinear and closer to the TDDFT values when the electrostatic interactions of emitted electrons with graphene are taken into account via complementary particle-in-cell simulations. Our TDDFT simulations show that the probability for electron capture decreases rapidly with increasing ion velocity, whereas secondary electron emission dominates in the high velocity regime. We estimate that these processes reduce the amount of energy deposited in the graphene layer by 15\,\% to 65\,\%, depending on the ion and its velocity. This finding clearly shows that electron emission must be taken into consideration when modelling damage production in two-dimensional materials under ion irradiation.
Radiation-enhanced precipitation of Cr-rich α' in irradiated Fe-Cr alloys, which results in hardening and embrittlement, depends on the irradiating particle and the displacement per atom (dpa) rate. Here, we utilize a Cahn-Hilliard phase-field based approach, that includes simple models for nucleation, irradiating particle and rate dependent radiation-enhanced diffusion and cascade mixing to simulate α' evolution under neutrons, heavy ions, and electron irradiations. Different irradiating particles manifest very different cascade mixing efficiencies. The model was calibrated using neutron data…
Local chemical order suppresses grain boundary migration under irradiation in CrCoNi
University of California, Irvine（加州大学尔湾分校）；Hopkins Extreme Materials Institute, Johns Hopkins University（约翰斯·霍普金斯大学霍普金斯极端材料研究所）；Johns Hopkins University（约翰斯·霍普金斯大学）
Understanding defect production and evolution under irradiation is a long-standing multi-scale problem. Conventionally, experimental examination of irradiation-induced defects (IIDs) has mainly relied on transmission electron microscopy (TEM), which offers high spatial resolution but requires destructive sample preparation. Furthermore, limited field of view and low strain sensitivity make multi-scale characterisation and quantitative strain measurements difficult. Here we explore the potential of using advanced techniques in the scanning electron microscope (SEM) to non-destructively probe ir…
Understanding ballistic effects caused by ion beam irradiation, and linking them with induced structure can be a key point for controlling and predicting the microstructure of irradiated materials. For this purpose, we have investigated ballistic effects from an ion mixing formalism point of view. The displacement cascades in copper and AgCu alloy were obtained using binary collision approximation (BCA) and molecular dynamics (MD) simulations. We employed BCA-based code MARLOWE for its ability to simulate high energy displacement cascades. A first set of simulations was performed using both me…
Predicting volume swelling of structural materials in nuclear reactors under high-dose neutron irradiations based on existing low-dose experiments or irradiation data with high-dose-rate energetic particles has been a long-standing challenge for safety evaluation and rapidly screening irradiation-resistant materials in nuclear energy systems. Here, we build an Additional Defect Absorption Model that describes the irradiation-induced swelling effects produced by energetic electrons, heavy-ions, and neutrons by considering additional defect sinks inherent in the irradiation process. Based on thi…
We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to merge them together. This gradually constructs a database of atomic configurations -- a set of relevant defect objects and their possible events generated on-the-fly. Elastic interactions are handled within objects with empirical potentials at short distances, and between spatially distinct objects using the dipole tensor formalism. The model is shown to ev…
The economical lifetime of the divertor is a key concern for realizing nuclear fusion reactors that may solve the world's energy problem. A main risk is thermo-mechanical failure of the plasma-facing tungsten monoblocks, as a consequence of irradiation hardening induced by neutron displacement cascades. Lifetime extensions that could be carried out without prolonged maintenance periods are desired. In this work, the effects of potential treatments for extending the lifetime of an operational reactor are explored. The proposed treatments make use of cyclic recrystallization processes that can o…
The shape of metal nanoparticles embedded in dielectric matrices influences the optical properties of the composite material. Swift heavy ion irradiation can induce a controllable shape transformation in gold and other metals embedded in amorphous silicon dioxide, where the particles elongate along the direction of the ion beam. The details of this transformation are not fully understood, but it is presumably related to nanometer-scale phase transitions induced by individual ion impacts. The phenomenon has been reproduced using atomistic simulations, although the time scale limitations and the…
Ion-beam irradiation of an amorphizable material such as Si or Ge may lead to spontaneous pattern formation beyond some critical angle of the beam versus the surface. It is known from experimental results that this critical angle varies according to beam energy, ion species and target material. However, most prevailing theoretical analyses predict a critical angle of $45^{\circ}$ independent of energy, ion and target, disagreeing with experiment. In this second part of a set of papers, we consider the influence of the relationship between the upper and lower interfaces of the amorphous thin fi…
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use, does not require extreme computational resources, and is largely independent of the sample material and sample temperature. As illustration we applied the method to molecular dynamics simulations of deuterated and pristine tungsten lattices at 300 K using a primary knock-on atom (PKA) of 1 keV with different velocity directions to emulate a neutron bombardment…
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of radiation damage have direct implications for the pressing problem of nuclear waste encapsulation. Here, we develop new methods to identify and quantify the damage produced by high-energy collision cascades that are applicable to amorphous structures and perform large-scale molecular dynamics simulations of high-energy collision cascades in a model zircon syste…
Anions of the molecules ZnO, O2 and atomic Zn and O constitute mass spectra of the species sputtered from pellets of molecular solid of ZnO under Cs+ irradiation. Their normalized yields are independent of energy of the irradiating Cs+. Collision cascades cannot explain the simultaneous sputtering of atoms and molecules. We propose that the origin of the molecular sublimation, dissociation and subsequent emission is the result of localized thermal spikes induced by individual Cs+ ions. The fractal dimension of binary collision cascades of atomic recoils in the irradiated ZnO solid increases wi…
Materials are subjected to energetic particles in a number of radiation environments,and are hence prone to undesirable (radiation) damage.We report here the superiority of the nanocrystalline phase over bulk for radiation tolerance under simultaneous irradiation with high energy (electronic energy loss (Se) dominant) and low energy (nuclear energy loss (Sn) dominant) particles.Nano-crystalline yttria stabilized zirconia is found to exhibit lesser radiation damage (viz.degradation in crystallinity),when compared to its bulklike counterpart,against simultaneous irradiation with high energy 27 M…
The effect of He+ ion irradiation on a distribution of Cr atoms in model (EFDA) Fe(100-x)Cr(x) (x=5.8, 10.75, 15.15) was studied by means of conversion electrons Mossbauer spectroscopy. The alloys were irradiated to the dose of 1.2E16 ions per cm2 (7.5 dpa) with He+ of 0.25 and 2.0 MeV. The distribution of Cr atoms within the first two coordination shells around the probe Fe atoms was expressed in terms of the Warren-Cowley short-range order parameters alpha1 (first-neighbour shell, 1NN), alpha2 (second-neighbour shell, 2NN) and alpha12 (1NN+2NN. In non-irradiated alloys alpha1 was positive an…
Unsupervised Machine-Learning Pipeline for Data-Driven Defect Detection and Characterisation: Application to Displacement Cascades
Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207 - UMET - Unité Matériaux et Transformations（里尔大学，国家科学研究中心，法国国家农业研究科学与技术研究院，里尔中央理工大学，UMET单位）；EM2VM, Joint laboratory Study and Modelling of the Microstructure for Ageing of Materials（EM2VM联合实验室，微结构老化材料研究与建模联合实验室）；Univ. Lille, CNRS, UMR 8523 – PhLAM – Physique des Lasers Atomes et Molécules（里尔大学，国家科学研究中心，PhLAM单位）
Chemical nature of point defects, their segregation, cluster or complex formation in ZnO is an important area of investigation. In this report, 1.2 MeV Ar ion beam is used to incorporate defects in granular ZnO. Evolution of defective state with irradiation fluence 1 x 10^14 and 1 x 10^16 ions/cm2 has been monitored using XPS, PL and Raman spectroscopic study. XPS study shows presence of oxygen vacancies (VO) in the Ar ion irradiated ZnO. Zn(LMM) Auger spectra clearly identifies transition involving metallic zinc in the irradiated samples. Intense PL emission from IZn related shallow donor bou…
Proton radiation damage is an important failure mechanism for electronic devices in near-Earth orbits, deep space and high energy physics facilities. Protons can cause ionizing damage and atomic displacements, resulting in device degradation and malfunction. Shielding of electronics increases the weight and cost of the systems but does not eliminate destructive single events produced by energetic protons. Modern electronics based on semiconductors - even those specially designed for radiation hardness - remain highly susceptible to proton damage. Here we demonstrate that room temperature (RT) …
