Materials Science (cond-mat.mtrl-sci)

Abstract: The lattice thermal conductivity ($\kappa_{\ell}$) is a key materials property in power electronics, thermal barriers, and thermoelectric devices. Identifying a wide pool of compounds with low $\kappa_{\ell}$ is particularly important in the development of materials with high thermoelectric efficiency. The present study contributed to this with a reliable machine learning (ML) model based on a training set consisting of 268 cubic compounds. For those, $\kappa_{\ell}$ was calculated from first principles using the temperature-dependent effective potential (TDEP) method based on forces and phonons calculated by density functional theory (DFT). 238 of these were preselected and used to train an initial ML model employing Gaussian process regression (GPR). The model was then improved with active learning (AL) by selecting the 30 compounds with the highest GPR uncertainty as new members of an expanded training set. This was used to predict $\kappa_{\ell}$ of the 1574 cubic compounds in the \textsc{Materials Project} (MP) database with a validation R2-score of 0.81 and Spearman correlation of 0.93. Out of these, 27 compounds were predicted to have very low values of $\kappa_{\ell}$ ($\leq 1.3$ at 300~K), which was verified by DFT calculations. Some of these have not previously been reported in the literature, suggesting further investigations of their electronic thermoelectric properties.

Abstract: Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H2O2 in aqueous solutions. The quality of the available force fields for H2O2 developed by Orabi & English, and by Cordeiro was systematically evaluated. To assess which water force field is suitable for predicting properties of H2O2 in aqueous solutions, four water force fields were used, namely the TIP3P, TIP4P/2005, TIP5P-E, and a modified TIP3P force field. While the computed densities of pure H2O2 in the temperature range of 253-353 K using the force field by Orabi & English are in excellent agreement with experimental results, the densities using the force field by Cordeiro are underestimated by 3%. The TIP4P/2005 force field in combination with the H2O2 force field developed by Orabi & English can predict the densities of H2O2 aqueous solution for the whole range of H2O2 mole fractions in very good agreement with experimental results. The TIP4P/2005 force field in combination with either of the H2O2 force fields can predict the viscosities of H2O2 aqueous solutions for the whole range of H2O2 mole fractions in good agreement with experimental results. The diffusion coefficients for H2O2 and water molecules using the TIP4P/2005 force field with either of the H2O2 force fields are almost constant for the whole range of H2O2 mole fractions. The Cordeiro force field for H2O2 in combination with either of the water force fields can predict the Henry coefficients of H2O2 in water in better agreement with experimental values than the force field by Orabi & English.

Abstract: Strain engineering provides a powerful means to tune the properties of two-dimensional materials. Accordingly, numerous studies have investigated the effect of bi- and uniaxial strain. Yet, the strain fields in many systems such as nanotubes and nanoscale wrinkles are intrinsically inhomogeneous and the consequences of this symmetry breaking are much less studied. Understanding how this affects the electronic properties is crucial especially since wrinkling is a powerful method to apply strain to two-dimensional materials in a controlled manner. In this paper, we employ density functional theory to understand the correlation between the atomic and the electronic structure in nanoscale wrinkles and nanotubes of the prototypical transition metal dichalcogenide $\mathrm{WSe}_2$. Our research shows that the symmetry breaking in these structures leads to strong Rashba-like splitting of the bands at the $\Gamma$ point and they thus may be utilized in future tunable spintronic devices. The inhomogeneous strain reduces the band gap and leads to a localization of the band edges in the highest-curvature region, thus funneling excitons there. Moreover, we show how wrinkles can be modeled as nanotubes with the same curvature and when this comparison breaks down and further inhomogenities have to be taken into account.

Abstract: Magneto-spectroscopy methods have been employed to study the zero-wavevector magnon excitations in MnPSe$_3$. Experiments carried out as a function of temperature and the applied magnetic field show that two low-energy magnon branches of MnPSe$_3$ in its antiferromagnetic phase are gapped. The observation of two low-energy magnon gaps (at 14 and 0.7 cm$^{-1}$) implies that MnPSe$_3$ is a biaxial antiferromagnet. A relatively strong out-of-plane anisotropy imposes the spin alignment to be in-plane whereas the spin directionality within the plane is governed by a factor of 2.5 $\times$ 10$^{-3}$ weaker in-plane anisotropy.

Abstract: The theoretical treatment of mixed-crystals is very demanding. A straight-forward approach to attack this problem is using a super cell method (SCM). Another one is the Virtual Crystal Approximation (VCA), which is an undocumented feature of the Vienna Ab initio Simulation Package (VASP). For comparison we use both methods to calculate the total energy (Etot) and the density of states (DOS) of bulk GaAsxP1-x. We then apply VCA to compute the stability of different surfaces using an extended version of the surface formation energy Omega. Our calculations show, on one hand, a working VCA implementation with its flaws (overestimation of Etot) and strengths (well modelling of DOS). On other hand, a further result is that bulk of the slab of a mixed-crystal has a minor influence on the configuration of the surface.

Abstract: Research in the field of Materials Science and Engineering focuses on the design, synthesis, properties, and performance of materials. An important class of materials that is widely investigated are crystalline materials, including metals and semiconductors. Crystalline material typically contains a distinct type of defect called "dislocation". This defect significantly affects various material properties, including strength, fracture toughness, and ductility. Researchers have devoted a significant effort in recent years to understanding dislocation behavior through experimental characterization techniques and simulations, e.g., dislocation dynamics simulations. This paper presents how data from dislocation dynamics simulations can be modeled using semantic web technologies through annotating data with ontologies. We extend the already existing Dislocation Ontology by adding missing concepts and aligning it with two other domain-related ontologies (i.e., the Elementary Multi-perspective Material Ontology and the Materials Design Ontology) allowing for representing the dislocation simulation data efficiently. Moreover, we show a real-world use case by representing the discrete dislocation dynamics data as a knowledge graph (DisLocKG) that illustrates the relationship between them. We also developed a SPARQL endpoint that brings extensive flexibility to query DisLocKG.

Abstract: PrRhC2 belongs to the rare-earth carbides family whose properties are of special interest among topological semimetals due to the simultaneous breaking of both inversion and time-reversal symmetry. The concomitant absence of both symmetries grants the possibility to tune the Weyl nodes chirality and to enhance topological effects like the chiral anomaly. In this work, we report on the synthesis and compare the magnetotransport measurements of a poly- and single crystalline PrRhC2 sample. Using a remarkable and sophisticated technique, the PrRhC2 single crystal is prepared via focused ion beam cutting from the polycrystalline material. Our magnetometric and specific heat analyses reveal a non-collinear antiferromagnetic state below 20K, as well as short-range magnetic correlations and/or magnetic fluctuations well above the onset of the magnetic transition. The transport measurements on the PrRhC2 single crystal display an electrical resistivity peak at 3K and an anomalous Hall effect below 6K indicative of a net magnetization component in the ordered state. Furthermore, we study the angular variation of magnetoresistivities as a function of the angle between the in-plane magnetic field and the injected electrical current. We find that both the transverse and the longitudinal resistivities exhibit fourfold angular dependencies due to higher-order terms in the resistivity tensor, consistent with the orthorhombic crystal symmetry of PrRhC2. Our experimental results may be interpreted as features of topological Weyl semimetallic behavior in the magnetotransport properties.

Abstract: Amorphous VO$_x$ films without a hysteretic phase transition are stable with respect to thermal cycling and highly demanded as sensitive elements of the resistive thermometers and microbolometers. In this paper we present simple and low-temperature growth of amorphous vanadium oxide films by reactive electron beam evaporation of vanadium metal in $\sim 10^{-4}$ mBar oxygen atmosphere. The temperature coefficient of the resistivity (TCR) of the films is weakly sensitive to substrate material and temperature and could be tuned by oxygen pressure in the growth chamber up to -2.2\% /K. The resistivity value is stable for months. It depends on the substrate material and substrate temperature during the evaporation. Simplicity and controllability of the method should lead to various laboratory and industrial applications.

Abstract: A computational search for stable structures among both $\alpha$ and $\beta$ phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been performed. We found that $\alpha$-ATB4 compounds with A=Mg, Ca, Al, and T=V, Cr, Mn, Fe, Ni, and Co form a family of structurally stable or almost stable materials. These systems are metallic in non-magnetic states and characterized by the formation of the localized molecular-like state of 3d transition metal atom dimers, which leads to the appearance of numerous Van Hove singularities (VHS) in the electronic spectrum. The closeness of these VHS to the Fermi level can be easily tuned by electron doping. For the atoms in the middle of the 3d row (Cr, Mn, and Fe), these VHS led to magnetic instabilities and new magnetic ground states with a weakly metallic or semiconducting nature. The magnetic ground states in these systems appear as an analog of the spin glass state. Experimental attempts to produce MgFeB4 and associated challenges are discussed, and promising directions for further synthetic studies are formulated.