149 research outputs found
A general computational method for electron emission and thermal effects in field emitting nanotips
Electron emission from nanometric size emitters becomes of increasing interest due to its involvement to sharp electron sources, vacuum breakdown phenomena and various other vacuum nanoelectronics applications. The most commonly used theoretical tools for the calculation of electron emission are still nowadays the Fowler-Nordheim and the Richardson-Laue-Dushman equations although it has been shown since the 1990's that they are inadequate for nanometrically sharp emitters or in the intermediate thermal-field regime. In this paper we develop a computational method for the calculation of emission currents and Nottingham heat, which automatically distinguishes among different emission regimes, and implements the appropriate calculation method for each. Our method covers all electron emission regimes (thermal, field and intermediate), aiming to maximize the calculation accuracy while minimizing the computational time. As an example, we implemented it in atomistic simulations of the thermal evolution of Cu nanotips under strong electric fields and found that the predicted behaviour of such nanotips by the developed technique differs significantly from estimations obtained based on the Fowler-Nordheim equation. Finally, we show that our tool can be also successfully applied in the analysis of experimental data.Peer reviewe
Adatom diffusion in high electric fields
Strong electric fields are known to create biased adatom migration on
metallic surfaces. We present a Kinetic Monte Carlo model that can simulate
adatom migration on a tungsten (W) surface in electric fields. We validate our
model by using it to calculate the drift velocity of the adatom at different
fields and temperature and comparing the results with experimental data from
the literature. We obtain excellent agreement
Gaussian approximation potentials for body-centered-cubic transition metals
We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect, and surface properties. All potentials are augmented with accurate repulsive potentials, making them applicable to radiation damage simulations involving high-energy collisions. We study melting and liquid properties in detail and use the potentials to provide melting curves up to 400 GPa for all five elements.Peer reviewe
Formation of parallel and perpendicular ripples on solid amorphous surfaces by ion beam-driven atomic flow on and under the surface
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 amorphizable surfaces. One of the prominent hypothesis associates formation of nanopatterning with the changes of sputtering characteristics caused by changes in surface morphology. At ultralow energy, when sputtering is negligible, the Si surface has still been seen to reorganize forming surface ripples with the wave vector is 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 ultralow energy of ion irradiation.Peer reviewe
Statistics of vacuum electrical breakdown clustering and the induction of follow-up breakdowns
Peer reviewe
Temperature effect on irradiation damage in equiatomic multi-component alloys
Multiprincipally designed concentrated solid solution alloys, such as high entropy alloys (HEA) and equiatomic multi-component alloys (EAMC-alloys) have shown much promise for use as structural components in future nuclear energy production concepts. The irradiation tolerance in these novel alloys has been shown to be superior to that in more conventional metals used in current nuclear reactors. However, studies involving irradiation of HEAs and EAMC-alloys have usually been performed at room temperature. Hence, in this study the irradiation damage is investigated computationally in two different Ni-based EAMC-alloys and pure Ni at four different temperatures, ranging from 138 K to 800 K. The irradiation damage was studied by analyzing point defects, defect cluster sizes and dislocation networks in the materials. Dislocation loop mobility calculations were performed to help understanding the formation of different dislocation networks in the irradiated materials. Utilizing the knowledge of the depth distribution of damage, and using simulations of Rutherford backscattering in channeling conditions (RBS/c), we can relate our results to experimental data. The main findings are that the alloys have superior irradiation tolerance at all temperatures as compared to pure Ni, and that the damage is reduced in all materials with an increase in temperature.Peer reviewe
Efficient atomistic simulations of radiation damage in W and W-Mo using machine-learning potentials
The Gaussian approximation potential (GAP) is an accurate machine-learning interatomic potential that was recently extended to include the description of radiation effects. In this study, we seek to validate a faster version of GAP, known as tabulated GAP (tabGAP), by modelling primary radiation damage in 50- 50 W-Mo alloys and pure W using classical molecular dynamics. We find that W-Mo exhibits a similar number of surviving defects as in pure W. We also observe W-Mo to possess both more efficient recom-bination of defects produced during the initial phase of the cascades, and in some cases, unlike pure W, recombination of all defects after the cascades cooled down. Furthermore, we observe that the tabGAP is two orders of magnitude faster than GAP, but produces a comparable number of surviving defects and cluster sizes. A small difference is noted in the fraction of interstitials that are bound into clusters.(c) 2023 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )Peer reviewe
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