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The FRIB heavy-ion accelerator, commissioned in 2022, is a leading facility for producing rare isotope beams (RIBs) and exploring nuclei beyond the limits of stability. These RIBs are produced via reactions between stable primary beams and…
An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material…
Through passively emitting excess heat to the outer space, radiative cooling has been demonstrated as an efficient way for energy saving applications. Selective surface with unity emittance only within the atmospheric window as well as zero…
Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
In this work, we have explored via first principles study of mechanical properties including Vickers hardness and mechanical anisotropy, electronic charge density distribution, Fermi surface, thermodynamic and optical properties of the…
Mn-Zn ferrite nanoparticles have been subject of increasing research due to their desired properties for a wide range of applications. These properties include nanometer particle size control, tunable magnetic properties and low toxicity,…
Computational modeling of the manufacturing process of Lithium-Ion Battery (LIB) composite electrodes based on mechanistic approaches, allows predicting the influence of manufacturing parameters on electrode properties. However, ensuring…
The ZrSiS-class of layered materials offer interesting topological and magnetic characteristics suitable for spintronics applications. In this work, we have synthesized a polycrystalline NdBiTe using solid-state reaction technique and have…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Machine learning potentials (MLPs) represent atomic interactions with quantum mechanical accuracy offering an efficient tool for atomistic simulations in many fields of science. However, most MLPs rely on local atomic energies without…
Development of methods to control the directional and spectral characteristics of thermal radiation from metallic surfaces is a critical factor enabling many important thermal management applications. In this paper, we study the thermal…
Zero-field heat capacity of metallic helimagnet MnGe was analyzed based on the results of resistivity decomposition published previously by our group for the same crystal. Current procedure allowed identifying along with ($i$) electronic…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
A simulation model and design of Titanium Manganese Redox Flow Battery (TMRFB) is proposed to study the distribution of dissociation rate, overpotential, current density, and electrode potential. TMRFB is one of the most promising new…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The diffusive phase transformations occurring in feldspar, a common mineral in the crust of the Earth, are essential for reconstructing the thermal histories of magmatic and metamorphic rocks. Due to the long timescales over which these…
In recent years, metal halide perovskites (MHPs) for optoelectronic applications have attracted the attention of the scientific community due to their outstanding performance. The fundamental understanding of their physicochemical features…
Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…
The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…