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The streaming instability is a mechanism whereby pebble-sized particles in protoplanetary discs spontaneously come together in dense filaments, which collapse gravitationally to form planetesimals upon reaching the Roche density. The extent of the filaments along the orbital direction is nevertheless poorly characterised, due to a focus in the literature on small simulation domains where the behaviour of the streaming instability on large scales cannot be determined. We present here computer simulations of the streaming instability in boxes with side lengths up to 6.4 scale heights in the plane. This is 32 times larger than typically considered simulation domains and nearly a factor 1,000 times the volume. We show that the azimuthal extent of filaments in the non-linear state of the streaming instability is limited to approximately one gas scale height. The streaming instability will therefore not transform the pebble density field into axisymmetric rings; rather the non-linear state of the streaming instability appears as a complex structure of loosely connected filaments. Including the self-gravity of the pebbles, our simulations form up to 4,000 planetesimals. This allows us to probe the high-mass end of the initial mass function of planetesimals with much higher statistical confidence than previously. We find that this end is well-described by a steep exponential tapering. Since the resolution of our simulations is moderate -- a necessary trade-off given the large domains -- the mass distribution is incomplete at the low-mass end. When putting comparatively less weight on the numbers at low masses, at intermediate masses we nevertheless reproduce the power-law shape of the distribution established in previous studies., Comment: 15 pages, 14 figures, 2 tables; accepted for publication in A&A

Refractory high-entropy alloys show promising resistance to irradiation, yet little is known about the fundamental nature of radiation-induced defect formation. Here, we simulate threshold displacement energies in equiatomic MoNbTaVW using an accurate machine-learned interatomic potential, covering the full angular space of crystal directions. The effects of local chemical ordering is assessed by comparing results in randomly ordered and short-range-ordered MoNbTaVW. The average threshold displacement energy in the random alloy is $44.3 \pm 0.15$ eV and slightly higher, $48.6 \pm 0.15$ eV, in the short-range-ordered alloy. Both are significantly lower than in any of the constituent pure metals. We identify the mechanisms of defect creation and find that they are mainly dependent on the masses of the recoiling and colliding elements. Low thresholds are generally found when heavy atoms (W, Ta) displace and replace the lightest atoms (V). The average threshold energies when separated by recoiling element are consequently ordered inversely according to their mass, opposite to the trend in the pure metals where W has by far the highest thresholds. However, the trend in the alloy is reversed when considering the cross sections for defect formation in electron irradiation, due to the mass-dependent recoil energies from the electrons.

Context. Simulating solar flares, which involve large-scale dynamics and small-scale magnetic reconnection, poses significant computational challenges. Aims. This study aims to develop an explicit Particle-In-Cell (PIC) solver within the DISPATCH framework to model the small-scale kinetic processes in solar corona setting. This study in the first in a series with the ultimate goal to develop a hybrid PIC-MHD solver, to simulate solar flares. Methods. The PIC solver, inspired by the PhotonPlasma code, solves the Vlasov-Maxwell equations in a collisionless regime using explicit time-staggering and spatial-staggering techniques. Validation included unit tests, plasma frequency recovery, two-stream instability, and current sheet dynamics. Results. Validation tests confirmed the solver's accuracy and robustness in modeling plasma dynamics and electromagnetic fields. Conclusions. The integration of the explicit PIC solver into the DISPATCH framework is the first step towards bridging the gap between large and small scale dynamics, providing a robust platform for future solar physics research., Comment: 12 pages, 13 figures

Machine learning (ML) has become widely used in the development of interatomic potentials for molecular dynamics simulations. However, most ML potentials are still much slower than classical interatomic potentials and are usually trained with near equilibrium simulations in mind. In this work, we develop ML potentials for Cu, Al and Ni using the Gaussian approximation potential (GAP) method. Specifically, we create the low-dimensional tabulated versions (tabGAP) of the potentials, which allow for two orders of magnitude higher computational efficiency than the GAPs, enabling simulations of large multi-million atomic systems. The ML potentials are trained using diverse curated databases of structures and include fixed external repulsive potentials for short-range interactions. The potentials are extensively validated and used to simulate a wide range of fundamental materials properties, such as stacking faults and threshold displacement energies. Furthermore, we use the potentials to simulate single-crystal uniaxial compressive loading in different crystal orientations with both pristine simulation cells and cells containing pre-existing defects.

When the detection threshold in semiconductor detectors is pushed to increasingly low energies, an ``excess" signal of apparent energy release events below a few hundred eV is observed in several different kinds of detectors, hindering their sensitivity for rare event signals in this energy range. Using atomistic simulations with classical thermostat and quantum thermal bath, we show that this kind of signal is consistent with energy release from long-term recombination events of complex defects that can be formed by any kind of nuclear recoil radiation events. The recombination events are shown to have a very similar exponential dependence of energy as that observed in experiments. By detailed analysis of recombination events, we show that crossing a low energy barrier ($\lesssim$ 0.1 eV) can trigger larger energy releases in an avalanche-like effect. This explains why large energy release events can occur even down to cryogenic temperatures., Comment: 13 pages, 11 figures

Computation of a grid of self consistent 1D model atmospheres of cool stars, sub-stellar objects and exoplanets in the effective temperature range 300K to 3000K, including cloud formation, chemical non-equilibrium effects, and stellar irradiation. The models are called MSG, because they are based on an iterative coupling between three well tested codes, the MARCS stellar atmosphere code, the StaticWeather cloud formation code and the GGchem chemical equilibrium code. It includes up-to-date molecular and atomic opacities, cloud formation and advanced chemical equilibrium calculations, and involves new numerical methods at low temperatures to allow robust convergence. The coupling between the MARCS radiative transfer and GGchem chemical equilibrium computations has made it possibly effectively to reach convergence based on electron pressure for the warmer models and gas pressure for the cooler models, enabling self-consistent modelling of stellar, sub-stellar and exoplanetary objects in a very wide range of effective temperatures. Here we describe the basic details of the models, with illustrative examples of cloudy and irradiated models as well as models based on non-equilibrium chemistry. The qualitative changes in the relative abundances of TiO, H2O, CH4, NH3, and other molecules in our models follow the observationally defined M, L, T (and Y) sequences, but reveal more complex and depth dependent abundance changes, and therefore a spectral classification depending on more parameters. The self consistent coupling to Static-Weather cloud computations, allows detailed comparison between nucleation and observed relative dimming of different spectral bands, with advanced applications for new identification methods of potential exoplanetary biology.

Protoplanetary disks are routinely described as finite mass reservoirs left over by the gravitational collapse of the protostar, an assumption that strongly constrains both disk evolution and planet formation models. We propose a different scenario where protoplanetary disks of pre-main sequence stars are assembled primarily by Bondi-Hoyle accretion from the parent gas cloud. We demonstrate that Bondi-Hoyle accretion can supply not only the mass, but also the angular momentum necessary to explain the observed size of protoplanetary disks, and we predict the dependence of the disk specific angular momentum on the stellar mass. Our results are based on an analytical derivation of the scaling of the angular momentum in a turbulent flow, which we also confirm with a numerical simulation of supersonic turbulence. This new scenario for disk formation and evolution may alleviate a number of observational problems as well as compel major revisions of disk and planet formation models., Comment: Submitted to Nature Astronomy

Context. While Class II stars have already accreted most of their mass, the continued inflow of fresh material via Bondi-Hoyle accretion acts as an additional mass reservoir for their circumstellar disks. This may explain the observed accretion rates of pre-main- sequence (PMS) stars, as well as observational inconsistencies in the mass and angular momentum balance of their disks. Aims. Using a new simulation that reproduces the stellar IMF, we want to quantify the role of Bondi-Hoyle accretion in the formation of Class II disks, as well address the prospect of its observational detection with the James Webb Space Telescope (JWST). Methods. We study the mass and angular momentum of the accreting gas using passively-advected tracer particles in the simulation, and we carry out radiative transfer calculations of near-infrared scattering to generate synthetic JWST observations of Bondi-Hoyle trails of PMS stars. Results. Gas accreting on Class II PMS stars approximately 1 Myr after their formation has enough mass and angular momentum to strongly affect the evolution of the preexisting disks. The accreted angular momentum is large enough to also explain the observed size of Class II disks. The orientation of the angular momentum vector can differ significantly from that of the previously accreted gas, which may result in a significant disk warping or misalignment. We also predict that JWST observations of Class II stars will be able to detect Bondi-Hoyle trails with a 90% success rate with only 2 min exposure time, if stars with accretion rates \dot{M} > 5e-10 Msol/yr and luminosity of L > 0.5 Lsol are selected., Comment: 12 pages, 16 figures, submitted to A&A

Large-scale stellar surveys, such as SDSS-V, 4MOST, WEAVE, and PLATO, require accurate atmospheric models and synthetic spectra of stars for accurate analyses of fundamental stellar parameters and chemical abundances. The primary goal of our work is to develop a new approach to solve radiation-hydrodynamics (RHD) and generate model stellar spectra in a self-consistent and highly efficient framework. We build upon the Copenhagen legacy RHD code, the MULTI3D non-local thermodynamic equilibrium (NLTE) code, and the DISPATCH high-performance framework. The new approach allows us to calculate 3D RHD models of stellar atmospheres on timescales of a few thousand CPU hours and to perform subsequent spectrum synthesis in local thermodynamic equilibrium (LTE) or NLTE for the desired physical conditions within the parameter space of FGK-type stars. We compare the 3D RHD solar model with other available models and validate its performance against solar observations, including the centre-to-limb variation of intensities and key solar diagnostic lines of H and Fe. We show that the performance of the new code allows to overcome the main bottleneck in 3D NLTE spectroscopy and enables calculations of multi-dimensional grids of synthetic stellar observables for comparison with modern astronomical observations., Comment: Accepted by A&A. 20 pages, 16 figures

We describe the Stagger Code for simulations of magneto-hydrodynamic (MHD) systems. This is a modular code with a variety of physics modules that will let the user run simulations of deep stellar atmospheres, sunspot formation, stellar chromospheres and coronae, proto-stellar disks, star formation from giant molecular clouds and even galaxy formation. The Stagger Code is efficiently and highly parallelizable, enabling such simulations with large ranges of both spatial and temporal scales. We, describe the methodology of the code, and present the most important of the physics modules, as well as its input and output variables. We show results of a number of standard MHD tests to enable comparison with other, similar codes. In addition, we provide an overview of tests that have been carried out against solar observations, ranging from spectral line shapes, spectral flux distribution, limb darkening, intensity and velocity distributions of granulation, to seismic power-spectra and the excitation of p modes. The Stagger Code has proven to be a high fidelity code with a large range of uses., Comment: accepted for the Astrophysical Journal

$\beta$ phase gallium oxide ($\beta$-$\rm Ga_2O_3$) demonstrates tremendous potential for electronics applications and offers promising prospects for integration into future space systems with the necessity of high radiation resistance. Therefore, a comprehensive understanding of the threshold displacement energy (TDE) and the radiation-induced formation of Frenkel pairs (FPs) in this material is vital but has not yet been thoroughly studied. In this work, we performed over 5,000 molecular dynamics simulations using our machine-learning potentials to determine the TDE and investigate the formation of FPs. The average TDEs for the two Ga sites, Ga1 (tetrahedral site) and Ga2 (octahedral site), are 22.9 and 20.0 eV, respectively. While the average TDEs for the three O sites are nearly uniform, ranging from 17.0 to 17.4 eV. The generated TDE maps reveal significant differences in displacement behavior between these five atomic sites. Our developed defect identification methods successfully categorize various types of FPs in this material, with more than ten types of Ga FPs being produced during our simulations. O atoms are found to form two main types of FPs and the O split interstitial site on O1 site is most common. Finally, the recombination behavior and barriers of Ga and O FPs indicate that the O FP has a higher possibility of recovery upon annealing. Our findings provide important insights into the studies of radiation damage and defects in $\rm Ga_2O_3$ and can contribute to the design and development of $\rm Ga_2O_3$-based devices

Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium situations, such as atomic collision cascades, these rearrangements may not necessarily follow a thermodynamically gainful path, but may be kinetically limited. In this Letter, we focused on such crystallization instead of amorphization in collision cascades in gallium oxide (\ce{Ga2O3}). We determined the disorder threshold for irreversible $\beta$-to-$\gamma$ polymorph transition and explained why it results in elevating energy to that of the $\gamma$-polymorph, which exhibits the highest polymorph energy in the system below the amorphous state. Specifically, we demonstrate that upon reaching the disorder transition threshold, the \ce{Ga}-sublattice kinetically favors transitioning to the $\gamma$-like configuration, requiring significantly less migration for \ce{Ga} atoms to reach the lattice sites during post-cascade processes. As such, our data provide a consistent explanation of this remarkable phenomenon and can serve as a toolbox for predictive multi-polymorph fabrication., Comment: 6 pages, 4 figures, under review

We consider dark matter velocity distributions with an anisotropic component, and analyze how the velocity structure can be probed in a solid state ionization detector with no directional detection capability using a daily modulation effect due to the anisotropic response function of the target. We show that with an energy resolution of < 10 eV it is possible to identify the presence of an anisotropic component consistent with observations for sub-GeV dark matter, and that introduction of daily modulation information substantially improves the sensitivity in a narrow mass range., Comment: 13 pages, 7 figures, v2 matches the version to be published

Retention of hydrogen isotopes (protium, deuterium and tritium) in tungsten is one of the most severe issues in design of fusion power plants, since significant trapping of tritium may cause exceeding radioactivity safety limits in future reactors. Hydrogen isotopes in tungsten can be detected using the nuclear reaction analysis method in channeling mode (NRA/C). However, the information hidden within the experimental spectra is subject to interpretation. In this work, we propose the methodology to interpret the response of the experimental NRA/C spectra to the specific lattice locations of deuterium by simulations of the NRA/C spectra from atomic structures of deuterium lattice locations as obtained from the first principles calculations. We show that trapping conditions, i.e., states of local crystal structures retaining deuterium, affect the lattice locations of deuterium and the change of lattice locations can be detected by ion channeling method. By analyzing the experimental data, we are able to determine specific information on the deuterium trapping conditions, including the number of deuterium atoms trapped by one vacancy as well as the presence of impurity atoms along with deuterium in vacancies.

Over-the-Air (OtA) computation is a newly emerged concept for computing functions of data from distributed nodes by taking advantage of the wave superposition property of wireless channels. Despite its advantage in communication efficiency, OtA computation is associated with significant security and privacy concerns that have so far not been thoroughly investigated, especially in the case of active attacks. In this paper, we propose and evaluate a detection scheme against active attacks in OtA computation systems. More explicitly, we consider an active attacker which is an external node sending random or misleading data to alter the aggregated data received by the server. To detect the presence of the attacker, in every communication period, legitimate users send some dummy samples in addition to the real data. We propose a detector design that relies on the existence of a shared secret only known by the legitimate users and the server, that can be used to hide the transmitted signal in a secret subspace. After the server projects the received vector back to the original subspace, the dummy samples can be used to detect active attacks. We show that this design achieves good detection performance for a small cost in terms of channel resources., Comment: 6 pages, 4 figures, presented at 57:th Annual Asilomar Conference on Signals, Systems, and Computers, 2023

Transport properties of Weyl semimetals are intimately connected to the underlying band structure. The signature of Weyl semimetals are linear dispersing bands that touch, forming Weyl points that result in high charge carrier mobilities. The layered transition metal dichalcogenide MoTe2, undergoes a temperature dependent phase transition that directly converts the trivial 1Tprime phase to the nontrivial Td phase, providing an opportunity to understand how the formation of a Weyl point manifests in the ultrafast carrier dynamics. In this study, we use resonant X-ray photoemission to monitor the element specific evolution of excited carriers 1Tprime-MoTe2 and in the vicinity of the Weyl point in Td-MoTe2. We find that the delocalization time of 1Tprime-MoTe2 is a factor 1.5 times faster than in Td-MoTe2. We argue that this is a result of the change in the density of states and screening length, to a higher carrier scattering rate in Td-MoTe2. Our study tracks the fate of carriers in MoTe2 on sub-fs time-scales and with atomic site specificity.

The energy transition in transportation benefits from demand-based models to determine the optimal placement of refueling stations for alternative fuel vehicles such as battery electric trucks. A formulation known as the refueling station location problem with routing (RSLP-R) is concerned with minimizing the number of stations necessary to cover a set of origin-destination trips such that the transit time does not exceed a given threshold. In this paper we extend the RSLP-R by station capacities to limit the number of vehicles that can be refueled at individual stations. The solution to the capacitated RSLP-R (CRSLP-R) avoids congestion of refueling stations by satisfying capacity constraints. We devise two optimization methods to deal with the increased difficulty to solve the CRSLP-R. The first method extends a prior branch-and-cut approach and the second method is a branch-cut-and-price algorithm based on variables associated with feasible routes. We evaluate both our methods on instances from the literature as well as a newly constructed network and find that the relative performance of the algorithms depends on the strictness of the capacity constraints. Furthermore, we show some runtime improvements over prior work on uncapacitated instances.

Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known structures, such as rock salts, metastable cation-disordered materials for other structural types, especially for non-close packed structures, are peculiarly underexplored. In this work, we develop a new series of fully cation-disordered metastable niobium tungsten oxides with a simple structure, and name this new structural type anti-Li3N. Furthermore, we find that metastable anti-Li3N NWOs transform to a cation-disordered cubic structure when applied as a Li-ion battery anode, highlighting an intriguing non-close packed to close packed conversion between two cation-disordered phases, as evidenced in various physicochemical characterizations, in terms of diffraction, electronic, and vibrational structures. This work enriches the structural and compositional space of niobium tungsten oxide families, cation-disordered solid-state materials, and the working mechanisms of Li-ion battery anodes., Comment: 18 pages, 6 figures

Characterizing prestellar cores in star-forming regions is an important step towards the validation of theoretical models of star formation. Thanks to their sub-arcsecond resolution, ALMA observations can potentially provide samples of prestellar cores up to distances of a few kpc, where regions of massive star formation can be targeted. However, the extraction of real cores from dust-continuum observations of turbulent star-forming clouds is affected by complex projection effects. In this work, we study the problem of core extraction both in the idealized case of column-density maps and in the more realistic case of synthetic 1.3\,mm ALMA observations. The analysis is carried out on 12 regions of high column density from our 250 pc simulation. We find that derived core masses are highly unreliable, with only {\em a weak correlation between the masses of cores selected in the synthetic ALMA maps and those of the corresponding three-dimensional cores}. The fraction of real three-dimensional cores detected in the synthetic maps increases monotonically with mass and remains always below 50\%. Above $\sim 1\,M_{\odot}$, the core mass function derived from the column-density maps is steeper than that of the three-dimensional cores, while the core mass function from the synthetic ALMA maps has a slope closer to that of the real three-dimensional cores. Because of the mass uncertainties, proper guidance from realistic simulations is essential if ALMA observations of protoclusters at kpc distances are to be used to test star-formation models., Comment: 20 pages, 21 figures, MNRAS, in press

Low threshold detectors with single-electron excitation sensitivity to nuclear recoil events in solid-state detectors are also sensitive to the crystalline structure of the target and, therefore, to the recoil direction via the anisotropic energy threshold for defect creation in the detector material. We investigate this effect and the resulting daily and annual modulation of the observable event rate for dark matter mass range from 0.2 to 5 GeV/c$^{2}$ in a silicon detector. We show that the directional dependence of the threshold energy and the motion of the laboratory result in modulation of the event rate which can be utilized to enhance the sensitivity of the experiment. We demonstrate that the spin-independent interaction rate in silicon is significant for both high and low dark matter masses. For low-mass dark matter, we show that the average interaction rate in silicon is larger than germanium, making silicon an important target for identifying dark matter from backgrounds. We find 8 and 12 hours periodicity in the time series of event rates for silicon detector due to the 45-degree symmetry in the silicon crystal structure., Comment: 6 pages, 7 figures

$\mathrm{Ga}_{2}\mathrm{O}_{3}$ is a wide-bandgap semiconductor of emergent importance for applications in electronics and optoelectronics. However, vital information of the properties of complex coexisting $\mathrm{Ga}_{2}\mathrm{O}_{3}$ polymorphs and low-symmetry disordered structures is missing. In this work, we develop two types of kernel-based machine-learning Gaussian approximation potentials (ML-GAPs) for $\mathrm{Ga}_{2}\mathrm{O}_{3}$ with high accuracy for $\beta$/$\kappa$/$\alpha$/$\delta$/$\gamma$ polymorphs and generality for disordered stoichiometric structures. We release two versions of interatomic potentials in parallel, namely soapGAP and tabGAP, for excellent accuracy and exceeding speedup, respectively. We systematically show that both the soapGAP and tabGAP can reproduce the structural properties of all the five polymorphs in an exceptional agreement with ab initio results, meanwhile boost the computational efficiency with $5\times10^{2}$ and $2\times10^{5}$ computing speed increases compared to density functional theory, respectively. The results show that the liquid-solid phase transition proceeds in three different stages, a "slow transition", "fast transition" and "only Ga migration". We show that this complex dynamics can be understood in terms of different behavior of O and Ga sublattices in the interfacial layer., Comment: 13 pages, 7 figures

Solar modelling has long been split into ''internal'' and ''surface'' modelling, because of the lack of tools to connect the very different scales in space and time, as well as the widely different environments and dominating physical effects involved. Significant efforts have recently been put into resolving this disconnect. We address the outstanding bottlenecks in connecting internal convection zone and dynamo simulations to the surface of the Sun, and conduct a proof-of-concept high resolution global simulation of the convection zone of the Sun, using the task-based DISPATCH code framework. We present a new `volleyball' mesh decomposition, which has Cartesian patches tessellated on a sphere with no singularities. We use our new entropy based HLLS approximate Riemann solver to model magneto-hydrodynamics in a global simulation, ranging between 0.655 -- 0.995 R$_\odot$, with an initial ambient magnetic field set to 0.1 Gauss. The simulations develop convective motions with complex, turbulent structures. Small-scale dynamo action twists the ambient magnetic field and locally amplifies magnetic field magnitudes by more than two orders of magnitude within the initial run-time., Comment: 12 pages, 9 figures, submitted to A&A. Movies available online

The threshold displacement energy for nuclear recoils depends strongly on the direction of the recoiling nucleus with respect to the crystal lattice. Assuming that similar dependence holds for the ionization threshold for low energy nuclear recoils, we explore the consequences of the resulting directional dependence of the observable event rate in ionization detectors. For low mass dark matter, this effect leads to a daily modulation in the event rate. We discuss how this effect can be utilized to separate the DM signal from the solar neutrino background and how the structure of the modulation signal can be used to identify the type of the DM-nucleon coupling., Comment: Proceedings for the IDM 2022 conference

The threshold displacement energy in solid state detector materials varies from several eV to ~100 eV. If a stable or long lived defect is created as a result of a nuclear recoil event, some part of the recoil energy is stored in the deformed lattice and is therefore not observable in a phonon detector. Thus, an accurate model of this effect is necessary for precise calibration of the recoil energy measurement in low threshold phonon detectors. Furthermore, the sharpness of the defect creation threshold varies between materials. For a hard material such as diamond, the sharp threshold will cause a sudden onset of the energy loss effect, resulting in a prominent peak in the observed recoil spectrum just below the threshold displacement energy. We describe how this effect can be used to discriminate between nuclear and electron recoils using just the measured recoil spectrum., Comment: Proceedings for Excess22@IDM workshop

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.

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 recombination 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.

In spite of remarkable developments in the field of advanced materials, silicon remains one of the foremost semiconductors of the day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase transformation, amorphization and dislocations generation, particularly in the context of molecular dynamics and materials research. So far, comprehensive modelling of the whole cycle of events in silicon during nanoscale deformation has not been possible, however, due to the limitations inherent in the existing interatomic potentials. This paper examines how well an unconventional combination of two well-known potentials - the Tersoff and Stillinger-Weber - can perform in simulating that complexity. Our model indicates that an irreversible deformation of silicon (Si-I) is set in motion by a transformation to a non-diamond structure (Si-nd), and followed by a subsequent transition to the Si-II and Si-XII' phases (Si-I->Si-nd->Si-II->Si-XII'). This leads to the generation of dislocations spreading outwards from the incubation zone. In effect, our simulations parallel each and every one of the structural changes detected experimentally in the deformed material. This includes both the sequence of phase transitions and dislocation activity, which - taken together - neither the Tersoff nor Stillinger-Weber, or indeed any other available Si interatomic potential, is able to achieve in its own right. We have sought to additionally validate our method of merging atomic potentials by applying it to germanium, and found it can equally well predict germanium's transformation from a liquid to amorphous state., Comment: 35 pages, 10 figures

Recent progress in phonon-mediated detectors with eV-scale nuclear recoil energy sensitivity requires an understanding of the effect of the crystalline defects on the energy spectrum expected from dark matter or neutrino coherent scattering. We have performed molecular dynamics simulations to determine the amount of energy stored in the lattice defects as a function of the recoil direction and energy. This energy can not be observed in the phonon measurement, thus affecting the observed energy spectrum compared to the underlying true recoil energy spectrum. We describe this effect for multiple commonly used detector materials and demonstrate how the predicted energy spectrum from dark matter scattering is modified., Comment: 10 pages, 5 figures, one table. The MD simulation data can be obtained from https://github.com/sebsassi/elosssim ; v2 matches the published version

Developing data-driven machine-learning interatomic potentials 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.