Defect and density evolution under high-fluence ion irradiation of Si/SiO2 heterostructures

We present molecular dynamics simulations of atomic mixing over a Si/SiO2 heterostructure interface, induced by focused Ne+ and broad Si(+ )ion-beam irradiations, using a speed-up scheme that significantly reduces the relaxation time of the cascading recoils. To assess the qualitative reliance of the chosen method, two different potential models for Si-O, Si-Si, and O-O interactions were used: the Stillinger-Weber-like Watanabe-Samela potential and the Tersoff-like Munetoh potential. Furthermore, the molecular dynamics simulations were assessed by simulating a similar case, at a total fluence of 1 x10(15) cm(-2), with the binary collision approximation. The same general atomic density profile distributions were achieved with both models; however, the binary collision approach showed shallower penetration of Si into the SiO(2 )layer. Coordination analysis of the molecular dynamics results provides strong evidence that ion mixing at high fluences leads to coordination defects, which will affect the electronic properties of the structures unless removed with annealing.Peer reviewe

Simple machine-learned interatomic potentials for complex alloys

Developing data-driven machine-learning interatomic potential for materials containing many elements becomes increasingly challenging due to the vast configuration space that must be sampled by the training data. We study the learning rates and achievable accuracy of machine-learning interatomic potentials for many-element alloys with different combinations of descriptors for the local atomic environments. We show that for a five-element alloy system, potentials using simple low-dimensional descriptors can reach meV/atom-accuracy with modestly sized training datasets, significantly outperforming the high-dimensional SOAP descriptor in data efficiency, accuracy, and speed. In particular, we develop a computationally fast machine-learned and tabulated Gaussian approximation potential (tabGAP) for Mo-Nb-Ta-V-W alloys with a combination of two-body, three-body, and a new simple scalar many-body density descriptor based on the embedded atom method.Peer reviewe

Diffusion bonding of Cu atoms with molecular dynamics simulations

Diffusion bonding of copper disks is an important step during the assembly of accelerating structures -the main components of power radio-frequency linear accelerators-. During the diffusion bonding copper disks are subjected to pressure at high temperatures. Finding the optimal combination of pressure and temperature will enable an accurate design of manufacturing workflow and machining tolerances. However, required optimization is not possible without good understanding of physical processes developed in copper under pressure and high temperature. In this work, the combined effect of temperature and pressure on closing time of inter-granular voids is examined by means of molecular dynamics simulations. In particular, a nano-void of 3.5–5.5 nm in diameter representing a peak and a valley of surface roughness facing each other was inserted between identical copper grains. The simulations performed at T = 1250 K, the temperature used in experimental condition, and the 300–800 MPa pressure range indicated the dislocation-mediated enhancement of atomic diffusion leading to full void closure.Peer reviewe

Observation of ripples under different angles

The off-normal ion irradiation of semiconductor materials is seen to induce nanopatterning effects. Different theories are proposed to explain the mechanisms that drive self-reorganization of amorphisable surfaces. One of the prominent hypothesis associates formation of nanopatterning with the changes of sputtering characteristics caused by changes in surface morphology. At ultra-low energy, when sputtering is negligible, the Si surface has still been seen to re-organize forming surface ripples with the wave vector either aligned with the ion beam direction or perpendicular to it.In this work, we investigate the formation of ripples using molecular dynamics in all the three regimes of ripple formation: low angles where no ripples form, intermediate regime where the ripple wave vectors are parallel to the beam, and high angles where they are perpendicular to it. We obtain atom-level insight on how the ion-beam driven atomic dynamics at the surface contributes to organization, or lack of it, in all the different regimes. Results of our simulations agree well with experimental observations in the same range of ultra-low energy of ion irradiation

Radiation damage buildup and dislocation evolution in Ni and equiatomic multicomponent Ni-based alloys

Single-phase multicomponent alloys of equal atomic concentrations ("equiatomic") have proven to exhibit promising mechanical and corrosion resistance properties, that are sought after in materials intended for use in hazardous environments like next-generation nuclear reactors. In this article, we investigate the damage production and dislocation mobility by simulating irradiation of elemental Ni and the alloys NiCo, NiCoCr, NiCoFe and NiFe, to assess the effect of elemental composition. We compare the defect production and the evolution of dislocation networks in the simulation cells of two different sizes, for all five studied materials. We find that the trends in defect evolution are in good agreement between the different cell sizes. The damage is generally reduced with increased alloy complexity, and the dislocation evolution is specific to each material, depending on its complexity. We show that increasing complexity of the alloys does not always lead to decreased susceptibility to damage accumulation under irradiation. We show that, for instance, the NiCo alloy behaves very similarly to Ni, while presence of Fe or Cr in the alloy even as a third component reduces the saturated level of damage substantially. Moreover, we linked the defect evolution with the dislocation transformations in the alloys. Sudden drops in defect number and large defect fluctuations from the continuous irradiation can be explained from the dislocation activity. (C) 2017 Elsevier B.V. All rights reserved.Peer reviewe

Defect model for the dependence of breakdown rate on external electric fields

Peer reviewe

Thermal runaway of metal nano-tips during intense electron emission

When an electron emitting tip is subjected to very high electric fields, plasma forms even under ultra high vacuum conditions. This phenomenon, known as vacuum arc, causes catastrophic surface modifications and constitutes a major limiting factor not only for modern electron sources, but also for many large-scale applications such as particle accelerators, fusion reactors etc. Although vacuum arcs have been studied thoroughly, the physical mechanisms that lead from intense electron emission to plasma ignition are still unclear. In this article, we give insights to the atomic scale processes taking place in metal nanotips under intense field emission conditions. We use multi-scale atomistic simulations that concurrently include field-induced forces, electron emission with finite-size and space-charge effects, Nottingham and Joule heating. We find that when a sufficiently high electric field is applied to the tip, the emission-generated heat partially melts it and the field-induced force elongates and sharpens it. This initiates a positive feedback thermal runaway process, which eventually causes evaporation of large fractions of the tip. The reported mechanism can explain the origin of neutral atoms necessary to initiate plasma, a missing key process required to explain the ignition of a vacuum arc. Our simulations provide a quantitative description of in the conditions leading to runaway, which shall be valuable for both field emission applications and vacuum arc studies.Peer reviewe

Direct observation of ion-induced self-organization and ripple propagation processes in atomistic simulations

Patterns on sand generated by blowing winds are one of the most commonly seen phenomena driven by such a self-organization process, as has been observed at the nanoscale after ion irradiation. The origins of this effect have been under debate for decades. Now, a new methodology allows to simulate directly the ripple formation by high-fluence ion-irradiation. Since this approach does not pre-assume a mechanism to trigger self-organization, it can provide answers to the origin of the ripple formation mechanism. The surface atom displacement and a pile-up effect are the driving force of ripple formation, analogously to the macroscopic one. IMPACT STATEMENT The presented model allows to follow the ripple formation and propagation in different steps, at the atomic level, for the first time under low irradiation energies.Peer reviewe

Phase transition of two-dimensional ferroelectric and paraelectric Ga2O3 monolayers : A density functional theory and machine learning study

Ga2O3 is a wide-band-gap semiconductor of great interest for applications in electronics and optoelectronics. Two-dimensional (2D) Ga2O3 synthesized from top-down or bottom-up processes can reveal new heterogeneous structures and promising applications. In this paper, we study phase transitions among three low-energy stable Ga2O3 monolayer configurations using density functional theory and a machine learning Gaussian approximation potential, together with solid-state nudged elastic band calculations. Kinetic minimum energy paths involving direct atomic jump as well as concerted layer motion are investigated. The low phase transition barriers indicate feasible tunability of the phase transition and orientation via strain engineering and external electric fields. Large-scale calculations using the trained machine learning potential on the thermally activated single-atom jumps reveal the clear nucleation and growth processes of different domains. The results provide useful insights into future experimental synthesis and characterization of 2D Ga2O3 monolayers.Peer reviewe

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.Peer reviewe