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High electric fields are present in a rapidly growing number of applications, which include elementary particle accelerators, vacuum interrupters, miniature x-ray sources, and satellites. Many of these applications are limited by the breakdown strength of the materials exposed to electric fields. Different methods have been developed to improve the quality of metal electrode surfaces, aiming to increase their breakdown strength. Not many systematical studies have been performed to provide a proper understanding of what contributes to the correlation between the breakdown strength and the quality of the surface. In this work, we apply a novel method for reducing vacuum arc breakdowns by cleaning the electrode surfaces with O and Ar plasma. The method can be used to alter the surfaces of the Cu electrodes in situ, i.e., without exposing them to air between the measurements. This plasma cleaning treatment is shown to reduce the number of surface impurities and to speed up the conditioning process of the samples under high-voltage pulses. Specifically, the first breakdown field was observed to increase by more than 90% after the plasma cleaning.

We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which is thermodynamically stabilized by configurational entropy at elevated temperatures, but partly decomposes at lower temperatures by copper precipation. Both the high-entropy and the multiphase sample are then subjected to simulated particle irradiation. The damage accumulation is analyzed and compared to an elemental Ni reference system. The results reveal that the high-entropy alloy---independent of the initial configuration---installs a certain fraction of short-range order even under particle irradiation. Moreover, the results provide evidence that defect accumulation is reduced in the high-entropy alloy. This is because the reduced mobility of point defects leads to a steady state of defect creation and annihilation. The lattice defects generated by irradiation are shown to act as sinks for Cu segregation., 29 pages, 20 figures

Anode melting and crater formation significantly affect interruption of high-current vacuum arcs. The primary objective of this paper is to theoretically investigate the mechanism of anode surface crater formation, caused by the combined effect of surface heating during the vacuum arc and pressure exerted on the molten surface by ions and electrons from the arc plasma. A model of fluid flow and heat transfer in the arc anode is developed and combined with a magnetohydrodynamics model of the vacuum arc plasma. Crater formation is observed in simulation for a peak arcing current higher than 15 kA on 40 mm diam. Cu electrodes spaced 10 mm apart. The flow of liquid metal starts after 4 or 5 ms of arcing, and the maximum velocities are 0.95 m/s and 1.39 m/s for 20 kA and 25 kA arcs, respectively. This flow redistributes thermal energy, and the maximum temperature of the anode surface does not remain in the center. Moreover, the condition for the liquid droplet formation on the anode surfaces is developed. The ...

The structure and thermal response of amorphous ion tracks formed along the [112¯0], [101¯0], and [0001]-directions in crystalline quartz have been investigated using small angle x-ray scattering. The radii of the ion tracks vary by about 5% (0.3 nm) for tracks along different crystallographic directions. Molecular dynamics simulations reproduce this anisotropy along the [101¯0] and [0001] directions and suggest that differences in thermal conductivity along these directions are partly responsible for this observation. Using in situ annealing, tracks along the [101¯0] and [0001] directions were shown to recrystallize during thermal annealing around 960–1020 °C with activations energies around 6 eV, while those along the [112¯0]-direction already disappeared at 640 °C with a significantly lower activation energy around 3–4 eV.

Strong field electron emission from a nanoscale tip can cause a temperature rise at the tip apex due to Joule heating. This becomes particularly important when the current value grows rapidly, as in the pre-breakdown (the electrostatic discharge) condition, which may occur near metal surfaces operating under high electric fields. The high temperatures introduce uncertainties in calculations of the current values when using the Fowler–Nordheim equation, since the thermionic component in such conditions cannot be neglected. In this paper, we analyze the field electron emission currents as the function of the applied electric field, given by both the conventional Fowler–Nordheim field emission and the recently developed generalized thermal field emission formalisms. We also compare the results in two limits: discrete (atomistic simulations) and continuum (finite element calculations). The discrepancies of both implementations and their effect on final results are discussed. In both approaches, the electric field, electron emission currents, and Joule heating processes are simulated concurrently and self-consistently. We show that the conventional Fowler–Nordheim equation results in significant underestimation of electron emission currents. We also show that Fowler–Nordheim plots used to estimate the field enhancement factor may lead to significant overestimation of this parameter especially in the range of relatively low electric fields.

Classical molecular dynamics simulation was used to irradiate a GaN nanowire with rear-earth erbium (Er). Ten cumulative irradiations were done using an ion energy of 37.5 keV on a 10 × 10 nm2 surface area which corresponds to a fluence of 1 × 1013 cm−2. We studied the location and types of defects produced in the irradiation. Er implantation leads to a net positive (expansion) strain in the nanowire and especially at the top region a clear expansion has been observed in the lateral and axial directions. The lattice expansion is due to the hydrostatic strain imposed by a large number of radiation induced defects at the top of the NW. Due to the large surface-to-volume ratio, most of the defects were concentrated at the surface region, which suggests that the experimentally observed yellow luminescence (YL) in ion implanted GaN NWs arises from surface defects. We observed big clusters of point defects and vacancy clusters which are correlated with stable lattice strain and the YL band, respectively.

We present a method for determining the melting point of copper nanowires based on classical molecular dynamics simulations and use it to investigate the dependence of the melting point on wire diameter. The melting point is determined as the temperature at which there is a significant change in the fraction of liquid atoms in the wire, according to atomic bond angle analysis. The results for the wires with diameters in the range 1.5 nm to 20 nm show that the melting point is inversely proportional to the diameter while the cross-sectional shape of the wire does not have a significant impact. Comparison of results obtained using different potentials show that while the absolute values of the melting points may differ substantially, the melting point depression is similar for all potentials. The obtained results are consistent with predictions based on the semi-empirical liquid drop model.

Metal surfaces operated under high electric fields produce sparks even if they are held in ultra high vacuum. In spite of extensive research on the topic of vacuum arcs, the mystery of vacuum arc origin still remains unresolved. The indications that the sparking rates depend on the material motivate the research on surface response to extremely high external electric fields. In this work by means of density-functional theory calculations we analyze the redistribution of electron density on {100} Cu surfaces due to self-adatoms and in presence of high electric fields from −1 V/nm up to −2 V/nm (−1 to −2 GV/m, respectively). We also calculate the partial charge induced by the external field on a single adatom and a cluster of two adatoms in order to obtain reliable information on charge redistribution on surface atoms, which can serve as a benchmarking quantity for the assessment of the electric field effects on metal surfaces by means of molecular dynamics simulations. Furthermore, we investigate the modifications of work function around rough surface features, such as step edges and self-adatoms.

The effects of irradiation by F, P, and PF4 on optical properties of GaN were studied experimentally and by atomistic simulations. Additionally, the effect of Ag was studied by simulation. The irradiation energy was 0.6 keV/amu for all projectiles. The measured photoluminescence (PL) decay time was found to be decreasing faster when irradiation was done by molecular ion compared to light ion irradiation. The PL decay time change is connected with the types of defect produced by different projectiles. Simulation results show that the light ions mainly produce isolated point defects while molecular and heavy ions produce clusters of point defects. The total amount of defects produced by the PF4 projectile was found to be very close to the sum of all defects produced in five individual cascades started by one P and four F single ions. This and the similar depth profiles of damage produced by molecular and light ion irradiations suggest that the defect clusters are one of the important reasons for fast PL decay. Moreover, the simulations of irradiation by Ag ions, whose mass is close to the mass of the PF4 molecule, showed that the produced defects are clustering in even bigger conglomerates compared to PF4 case. The latter has a tendency to split in the pre-surface region, reducing on average the density of the collision cascade.

The stress exerted on a conducting material surface by an external electric field can cause plastic deformation if the stress is concentrated somewhere in the material. Such concentration can occur due to the presence of a near surface void. The plastic deformation can lead to growth of a protrusion on the surface. To investigate the conditions where such a mechanism can operate, we employ concurrent electrodynamics-molecular dynamics simulations, analyze the distribution of stress near the void by using both the molecular dynamics and finite element method, and compare the result to the analytical expression for a void located deep in the bulk. By applying an electric field of exaggerated strength we are able to simulate the plastic deformation process within the timespan allowed by molecular dynamics simulations. In reality, longer timespans would allow for the initiation of the proposed mechanism at electric field strengths much lower than the values assumed for the simulations in the present work.

We study the effect of irradiation with 5–20 keV recoils on the topological and chemical short-range order of Cu 64Zr36 metallic glass using molecular dynamics simulations. We show that within the cascade region, the structural backbone of stiff Cu-centered icosahedral units is destroyed, leading to locally softened areas. Under mechanical load, the formation of shear transformation zones is thus promoted in the damaged area. Our results suggest that irradiation is a means to introduce nucleation sites for multiple shear bands and thus prevents catastrophic failure due to the presence of a single critical shear band.

We have studied defect production during single atomic and molecular ion irradiation having an energy of 50 eV/amu in GaN by molecular dynamics simulations. Enhanced defect recombination is found in GaN, in accordance with experimental data. Instantaneous damage shows non-linearity with different molecular projectile and increasing molecular mass. Number of instantaneous defects produced by the PF4 molecule close to target surface is four times higher than that for PF2 molecule and three times higher than that calculated as a sum of the damage produced by one P and four F ion irradiation (P+4×F). We explain this non-linearity by energy spike due to molecular effects. On the contrary, final damage created by PF4 and PF2 shows a linear pattern when the sample cools down. Total numbers of defects produced by Ag and PF4 having similar atomic masses are comparable. However, defect-depth distributions produced by these species are quite different, also indicating molecular effect.

We report on the observation of nanoscale density fluctuations in 2 μm thick amorphous SiO2 layers irradiated with 185 MeV Au ions. At high fluences, in excess of approximately 5 × 1012 ions/cm2, where the surface is completely covered by ion tracks, synchrotron small angle x-ray scattering measurements reveal the existence of a steady state of density fluctuations. In agreement with molecular dynamics simulations, this steady state is consistent with an ion track “annihilation” process, where high-density regions generated in the periphery of new tracks fill in low-density regions located at the center of existing tracks.