arXiv subjects

Vahur Zadin

Publications and source records attributed to Vahur Zadin.

14 recordsLinked to original sources

arXiv2020

Dynamic coupling between particle-in-cell and atomistic simulations

We propose a method to directly couple molecular dynamics, finite element method and particle-in-cell techniques to simulate metal surface response to high electric fields. We use this method to simulate the evolution of a field emitting tip under thermal runaway by fully including the 3D space-charge effects. We also present a comparison of the runaway process between the two tip geometries of different widths. The results show with high statistical significance that in case of sufficiently narrow field emitters, the thermal runaway occurs in cycles where intensive neutral evaporation alternates with the cooling periods. The comparison with previous works shows, that the evaporation rate in the regime of intensive evaporation is sufficient to ignite a plasma arc above the simulated field emitters.

cs.CE↗

arXiv2020

Growth mechanism for nanotips in high electric fields

In this work we show using atomistic simulations that the biased diffusion in high electric field gradients creates a mechanism whereby nanotips may start growing from small surface asperities. It has long been known that atoms on a metallic surface have biased diffusion if electric fields are applied and that microscopic tips may be sharpened using fields, but the exact mechanisms have not been well understood. Our Kinetic Monte Carlo simulation model uses a recently developed theory for how the migration barriers are affected by the presence of an electric field. All parameters of the model are physically motivated and no fitting parameters are used. The model has been validated by reproducing characteristic faceting patterns of tungsten surfaces that have in previous experiments been observed to only appear in the presence of strong electric fields. The growth effect is found to be enhanced by increasing fields and temperatures.

cond-mat.mtrl-sci↗

arXiv2020

Data sets and trained neural networks for Cu migration barriers

Kinetic Monte Carlo (KMC) is an efficient method for studying diffusion. A limiting factor to the accuracy of KMC is the number of different migration events allowed in the simulation. Each event requires its own migration energy barrier. The calculation of these barriers may be unfeasibly expensive. In this article we present a data set of migration barriers on for nearest-neighbour jumps on the Cu surfaces, calculated with the nudged elastic band (NEB) method and the tethering force approach. We used the data to train artifcial neural networks (ANN) in order to predict the migration barriers for arbitrary nearest-neighbour Cu jumps. The trained ANNs are also included in the article. The data is hosted by the CSC IDA storage service.

physics.comp-ph↗

arXiv2020

Application of artificial neural networks for rigid lattice kinetic Monte Carlo studies of Cu surface diffusion

Kinetic Monte Carlo (KMC) is a powerful method for simulation of diffusion processes in various systems. The accuracy of the method, however, relies on the extent of details used for the parameterization of the model. Migration barriers are often used to describe diffusion on atomic scale, but the full set of these barriers may become easily unmanageable in materials with increased chemical complexity or a large number of defects. This work is a feasibility study for applying a machine learning approach for Cu surface diffusion. We train an artificial neural network on a subset of the large set of $2^{26}$ barriers needed to correctly describe the surface diffusion in Cu. Our KMC simulations using the obtained barrier predictor show sufficient accuracy in modelling processes on the low-index surfaces and display the correct thermodynamical stability of these surfaces.

physics.comp-ph↗

arXiv2020

Tungsten migration energy barriers for surface diffusion: a parameterization for KMC simulations

We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures such as nanotips and nanoclusters. The parameterization includes first- and second-nearest neighbour atom jump processes, as well as a third-nearest neighbour exchange process. The migration energy barriers of all processes are calculated with the Nudged Elastic Band method. The same attempt frequency for all processes is found sufficient and the value is fitted to Molecular Dynamics simulations. The model is validated by correctly simulating with Kinetic Monte Carlo the energetically favourable W nanocluster shapes, in good agreement with Molecular Dynamics simulations.

cond-mat.mtrl-sci↗

arXiv2019

Ab Initio calculation of field emission from metal surfaces with atomic--scale defects

In this work we combine density functional theory and quantum transport calculations to study the influence of atomic--scale defects on the work function and field emission characteristics of metal surfaces. We develop a general methodology for the calculation of the field emitted current density from nano-featured surfaces, which is then used to study specific defects on a Cu(111) surface. Our results show that the inclusion of a defect can significantly locally enhance the field emitted current density. However, this increase is attributed solely to the decrease of the work function due to the defect, with the effective field enhancement being minute. Finally, the Fowler--Nordheim equation is found to be valid when the modified value for the work function is used, with only an approximately constant factor separating the computed currents from those predicted by the Fowler--Nordheim equation.

cond-mat.mes-hall↗

arXiv2018

Molecular dynamics simulations of surface modification formations on polycrystalline Cu under high electric fields

Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of surface protrusions while the device is in operation under high electric field. Moreover, the breakdown tolerance of an electrode material was correlated with the type of lattice structure of the material. In the current paper we conduct molecular dynamics simulations of nanocrystalline copper surfaces and show the possibility of protrusion growth under the stress exerted on the surface by an applied electrostatic field. We show the importance of grain boundaries on the protrusion formation and establish a linear relationship between the necessary electrostatic stress for protrusion formation and the temperature of the system. We show that time for protrusion formation increases with the lowering electrostatic field and give the Arrhenius extrapolation to the case of lower fields. General discussion of the protrusion formation mechanisms in the case of polycrystalline copper surfaces is presented.

cond-mat.mtrl-sci↗

arXiv2018

Au nanowire junction breakup through surface atom diffusion

Metallic nanowires are known to break into shorter fragments due to the Rayleigh instability mechanism. This process is strongly accelerated at elevated temperatures and can completely hinder the functioning of nanowire-based devices like e.g. transparent conductive and flexible coatings. At the same time, arranged gold nanodots have important applications in electrochemical sensors. In this paper we perform a series of annealing experiments of gold and silver nanowires and nanowire junctions at fixed temperatures 473, 673, 873 and 973 K (200, 400, 600 and 700 °C) during a time period of 10 minutes. We show that nanowires are especially prone to fragmentation around junctions and crossing points even at comparatively low temperatures. The fragmentation process is highly temperature dependent and the junction region breaks up at a lower temperature than a single nanowire. We develop a gold parametrization for Kinetic Monte Carlo simulations and demonstrate the surface diffusion origin of the nanowire junction fragmentation. We show that nanowire fragmentation starts at the junctions with high reliability and propose that aligning nanowires in a regular grid could be used as a technique for fabricating arrays of nanodots.

cond-mat.mtrl-sci↗

arXiv2018

Migration barriers for surface diffusion on a rigid lattice: challenges and solutions

Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo model is, however, to calculate all migration barriers that are needed to give the probabilities for any atom jump event to occur in the simulations. One of the common methods of barrier calculations is Nudged Elastic Band. The number of barriers needed to fully describe simulated systems is typically between hundreds of thousands and millions. Calculations of such a large number of barriers of various processes is far from trivial. In this paper, we will discuss the challenges arising during barriers calculations on a surface and present a systematic and reliable tethering force approach to construct a rigid lattice barrier parameterization of face-centred and body-centred cubic metal lattices. We have produced several different barrier sets for Cu and for Fe that can be used for KMC simulations of processes on arbitrarily rough surfaces. The sets are published as Data in Brief articles and available for the use.

cond-mat.mtrl-sci↗

arXiv2018

Dynamic coupling of a finite element solver to large-scale atomistic simulations

We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that follows the geometry defined by atomistic data. On this mesh, different multiphysics problems can be solved to obtain distributions of physical quantities of interest, which can be fed back to the atomistic system. The simulation flow is optimized to maximize computational efficiency while maintaining good accuracy. This is achieved by providing the modules for a) optimization of the density of the generated mesh according to requirements of a specific geometry and b) efficient extension of the finite element domain without a need to extend the atomistic one. Our method is organized as an open-source C++ code. In the current implementation, an efficient Laplace equation solver for calculation of electric field distribution near rough atomistic surface demonstrates the capability of the suggested approach.

cs.CE↗

arXiv2017

Cu self-sputtering MD simulations for 0.1-5 keV ions at elevated temperatures

Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices. In this study, by means of molecular dynamics simulations, we analyze the effect of surface temperature and morphology on the yield of self-sputtering of copper with ion energies of 0.1-5 keV. We analyze all three low-index surfaces of Cu, {100}, {110} and {111}, held at different temperatures, 300 K, 500 K and 1200 K. The surface roughness relief is studied by either varying the angle of incidence on flat surfaces, or by using arbitrary roughened surfaces, which result in a more natural distribution of surface relief variations. Our simulations provide detailed characterization of copper self-sputtering with respect to different material temperatures, crystallographic orientations, surface roughness, energies, and angles of ion incidence.

cond-mat.mtrl-sci↗

arXiv2017

Simulations of surface stress effects in nanoscale single crystals

Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields. Thermally activated processes, as well as plastic deformation caused by tensile stress due to an applied electric field, are usually not accessible by atomistic simulations because of long time needed for these processes to occur. On the other hand, finite element methods, able to describe the process of plastic deformations in materials at realistic stresses, do not include surface properties. The latter are particularly important for the problems where the surface plays crucial role in the studied process, as for instance, in case of plastic deformations at a nanovoid. In the current study by means of molecular dynamics and finite element simulations we analyse the stress distribution in single crystal copper containing a nanovoid buried deep under the surface. We have developed a methodology to incorporate the surface effects into the solid mechanics framework by utilizing elastic properties of crystals, pre-calculated using molecular dynamic simulations. The method leads to computationally efficient stress calculations and can be easily implemented in commercially available finite element software, making it an attractive analysis tool.

cond-mat.mtrl-sci↗

arXiv2016

Laser-induced asymmetric faceting and growth of nano-protrusion on a tungsten tip

Irradiation of a sharp tungsten tip by a femtosecond laser and exposed to a strong DC electric field led to gradual and reproducible surface modifications. By a combination of field emission microscopy and scanning electron microscopy, we observed asymmetric surface faceting with sub-ten nanometer high steps. The presence of well pronounced faceted features mainly on the laser-exposed side implies that the surface modification was driven by a laser-induced transient temperature rise -- on a scale of a couple of picoseconds -- in the tungsten tip apex. Moreover, we identified the formation of a nano-tip a few nanometers high located at one of the corners of a faceted plateau. The results of simulations emulating the experimental conditions, are consistent with the experimental observations. The presented conditions can be used as a new method to fabricate nano-tips of few nm height, which can be used in coherent electron pulses generation. Besides the direct practical application, the results also provide insight into the microscopic mechanisms of light-matter interaction. The apparent growth mechanism of the features may also help to explain the origin of enhanced electron field emission, which leads to vacuum arcs, in high electric-field devices such as radio-frequency particle accelerators.

cond-mat.mtrl-sci↗

arXiv2016

Electrodynamics - molecular dynamics simulations of the stability of Cu nanotips under high electric field

The shape memory effect and pseudoelasticity in Cu nanowires is one possible pair of mechanisms that prevents high aspect ratio nanosized field electron emitters to be stable at room temperature and permits their growth under high electric field. By utilizing hybrid electrodynamics molecular dynamics simulations we show that a global electric field of 1 GV/m or more significantly increases the stability and critical temperature of spontaneous reorientation of nanosized <100> Cu field emitters. We also show that in the studied tips the stabilizing effect of an external applied electric field is an order of magnitude greater than the destabilization caused by the field emission current. We detect the critical temperature of spontaneous reorientation using the tool that spots the changes in crystal structure. The method is compatible with techniques that consider the change in potential energy, has a wider range of applicability and allows pinpointing different stages in the reorientation processes.

cond-mat.mtrl-sci↗