We propose a visual analysis method for the comparison and evaluation of structures in solid-state materials based on the electron density field using topological analysis. The work has been motivated by a material science application, specifically looking for new so-called layered materials whose physical properties are required in many modern technological developments. Due to the incredibly large search space, this is a slow and tedious process, requiring efficient data analysis to characterize and understand the material properties. The core of our proposed analysis pipeline is an abstract bar representation that serves as a concise signature of the material, supporting direct comparison and also an exploration of different material candidates.

This software paper gives an overview of the features supported by the Topology ToolKitTopology ToolKit (TTK), which is an  Open-sourceopen-source library for  Topological data analysistopological data analysis (TDA). TTK implements, in a generic and efficient way, a substantial collection of reference algorithms in TDA. Since its initial public release in 2017, both its user and developer bases have grown, resulting in a significant increase in the number of supported features. In contrast to the original paper introducing TTK [40] (which detailed the core algorithms and data structures of TTK), the purpose of this Softwaresoftware paper is to describe the list of features currently supported by TTK, ranging from image segmentation tools to advanced topological analysis of high-dimensional data, with concrete usage examples available on the TTK website [42].

We study with a two-dimensional particle-in-cell simulation the stability of a discontinuity or piston, which separates an electron–positron cloud from a cooler electron–proton plasma. Such a piston might be present in the relativistic jets of accreting black holes separating the jet material from the surrounding ambient plasma and when pair clouds form during an x-ray flare and expand into the plasma of the accretion disk corona. We inject a pair plasma at a simulation boundary with a mildly relativistic temperature and mean speed. It flows across a spatially uniform electron–proton plasma, which is permeated by a background magnetic field. The magnetic field is aligned with one simulation direction and oriented orthogonally to the mean velocity vector of the pair cloud. The expanding pair cloud expels the magnetic field and piles it up at its front. It is amplified to a value large enough to trap ambient electrons. The current of the trapped electrons, which is carried with the expanding cloud front, drives an electric field that accelerates protons. A solitary wave grows and changes into a piston after it saturated. Our simulations show that this piston undergoes a collisionless instability similar to a Rayleigh–Taylor instability. The undular mode grows and we observe fingers in the proton density distribution. The effect of the instability is to deform the piston but it cannot destroy it.

The complexity of todays visualization applications demands specific visualization systems tailored for the development of these applications. Frequently, such systems utilize levels of abstraction to improve the application development process, for insta

We present the results from a particle-in-cell (PIC) simulation that models the interaction between a spatially localized electron-positron cloud and an electron-ion plasma. The latter is permeated by a magnetic field that is initially spatially uniform and aligned with the mean velocity vector of the pair cloud. The pair cloud expels the magnetic field and piles it up into an electromagnetic piston. Its electromagnetic field is strong enough to separate the pair cloud from the ambient plasma in the direction that is perpendicular to the cloud propagation direction. The piston propagates away from the spine of the injected pair cloud and it accelerates the protons to a high nonrelativistic speed. The accelerated protons form an outer cocoon that will eventually become separated from the unperturbed ambient plasma by a fast magnetosonic shock. No electromagnetic piston forms at the front of the cloud and a shock is mediated here by the filamentation instability. The final plasma distribution resembles that of a hydrodynamic jet. Collisionless plasma jets may form in the coronal plasma of accreting black holes and the interaction between the strong magnetic field of the piston and the hot pair cloud may contribute to radio emissions by such objects.

We investigate the effects of practical sample placement strategies when solving the volume rendering integral for interactive volume raycasting with fixed step lengths for each ray. Different sample placements have been used in previous work but they have not been compared with respect to their correctness or visual quality. In this work, the different sampling strategies are presented visually and practical implementation details are provided using algorithmic descriptions of each strategy. A thorough analysis based on comparisons with analytic solutions and real-world data shows that visual artifacts, especially at volume borders, can appear if samples are not placed correctly. Our analysis and comparison results in a sample placement strategy that easily can be integrated into existing implementations, has no impact on performance, and decreases visual artifacts of the rendered image compared to other fixed step size sample strategies.

We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics (DLM-MD). Moreover, we investigate a possibility to enhance the efficiency of the simulations of elastic properties using the recently introduced method: symmetry imposed force constant temperature-dependent effective potential (SIFC-TDEP). We have chosen cubic paramagnetic CrN as a model system. This is done due to its technological importance and its demonstrated strong coupling between magnetic and lattice degrees of freedom. We have studied the temperature-dependent single-crystal and polycrystalline elastic constants of paramagentic CrN up to 1200 K. The obtained results at T = 300 K agree well with the experimental values of polycrystalline elastic constants as well as the Poisson ratio at room temperature. We observe that the Young’s modulus is strongly dependent on temperature, decreasing by 14% from T = 300 K to 1200 K. In addition we have studied the elastic anisotropy of CrN as a function of temperature and we observe that CrN becomes substantially more isotropic as the temperature increases. We demonstrate that the use of Birch law may lead to substantial errors for calculations of temperature induced changes of elastic moduli. The proposed methodology can be used for accurate predictions of mechanical properties of magnetic materials at temperatures above their magnetic order-disorder phase transition.

We review recent developments in the field of first-principles simulations of magnetic materials above the magnetic order disorder transition temperature, focusing mainly on 3d-transition metals, their alloys and compounds. We review theoretical tools, which allow for a description of a system with local moments, which survive, but become disordered in the paramagnetic state, focusing on their advantages and limitations. We discuss applications of these theories for calculations of thermodynamic and mechanical properties of paramagnetic materials. The presented examples include, among others, simulations of phase stability of Fe, Fe-Cr and Fe-Mn alloys, formation energies of vacancies, substitutional and interstitial impurities, as well as their interactions in Fe, calculations of equations of state and elastic moduli for 3d-transition metal alloys and compounds, like CrN and steels. The examples underline the need for a proper treatment of magnetic disorder in these systems. (C) 2015 Elsevier Ltd. All rights reserved.

We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of TiNx (similar to 0.7 less than x less than= 1) elastic, thermal, and structural properties. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, the MD simulations presented in this paper reveal an unanticipated atomistic process, which controls the spontaneous formation of N self-interstitial/N vacancy (N-I/N-V) pairs (Frenkel pairs), in defect-free TiN. This entails that the N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair N-I and N-V recombine within a fraction of ns; similar to 50% of these processes result in the exchange of two nitrogen lattice atoms (N-N-Exc). Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired N-I and N-V point defects.

Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid-state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these effects are particularly large due to a strong magnetolattice coupling and a tendency for deviations from the nominal 1: 1 stoichiometry. In this work, we present a first-principles study of nitrogen vacancies and nitrogen interstitials in CrN at elevated temperature. We report on formation energetics, the geometry of interstitial nitrogen dimers, and the impact on the electronic structure caused by the defects. We find a vacancy formation energy of 2.28 eV with a small effect of temperature, i.e., a formation energy for N interstitial in the form of a less than 111 greater than -oriented split bond of 3.77 eV with an increase to 3.97 at 1000 K. Vacancies are found to add three electrons, while split-bond interstitial adds one electron to the conduction band. The band gap of defect-free CrN is smeared out due to vibrations, although it is difficult to draw a conclusion about the exact temperature at which the band gap closes from our calculations. However, it is clear that at 900 K there is a nonzero density of electronic states at the Fermi level. At 300 K, our results indicate a border case where the band gap is about to close.