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This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…
Context: Thermal conductivity provides important contributions to the energy evolution of the upper solar atmosphere, behaving as a non-linear concentration-dependent diffusion equation. Recently, different methods have been offered as…
Radiative cooling is an important ingredient in hydrodynamical models involving evolution of high temperature plasmas. Unfortunately, calculating an accurate cooling coefficient generally requires the solution of over a hundred differential…
The measurement of energy is a fundamental tool used, for example, in exploring the early universe, characterizing particle decay processes, as well as in quantum technology and computing. Some of the most sensitive energy detectors are…
We evaluate the effectiveness of different classical potentials to predict the thermodynamics of a number of organic solid form polymorphs relative to experimentally reported values using the quasi-harmonic approximation. Using the…
Density functional calculations are performed to investigate the phase transition in FeRh alloy. The effective exchange coupling, the critical temperature of magnetic phase transition and the adiabatic spin wave spectrum have been obtained.…
X-ray calorimetric sample platforms combining specific heat and synchrotron x-ray measurements provide a powerful means to investigate fundamental material properties. Calorimeter cell designs featuring a compact heater and thermometer…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
A fast inverse heat conduction model (IHCM) is developed for estimating unknown properties of multi-layer composites considering internal heat generation. This work builds on the validated analytical forward models presented in Part I.…
A new method for analyzing second-order phase transitions is presented and applied to the polaronic system La$_{0.7}$Ca$_{0.3}$MnO$_{3}$. It utilizes heat capacity and thermal expansion data simultaneously to correctly predict the critical…
Elastocaloric cooling has been identified as a promising alternative to high global warming potential vapor compression cooling. Two key bottlenecks to adoption are the need for bulky/expensive actuators to provide sufficient uniaxial…
The method of extraction of the e/h ratio for an electromagnetic compartment of a combined calorimeter is suggested and the non-compensation was determined. The results agree with the Monte Carlo prediction and results of the weighting…
Refrigeration systems based on compression of greenhouse gases are environmentally threatening and cannot be scaled down to on-chip dimensions. In the vicinity of a phase transition caloric materials present large thermal responses to…
Magneto-structural phase transition in FeRh epitaxial layers was studied optically. It is shown that the transition between the low-temperature antiferromagnetic phase and the high-temperature ferromagnetic phase is accompanied by a rather…
We study the finite temperature properties of two-component fermionic atoms trapped in a two-dimensional optical lattice. We apply the self-energy functional approach to the two-dimensional Hubbard model with a harmonic trapping potential,…
We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…
Electron ptychography provides highly sensitive, dose efficient phase images which can be corrected for aberrations after the data has been acquired. This is crucial when very precise quantification is required, such as with sensitivity to…
We study the quantum fidelity approach to characterize thermal phase transitions. Specifically, we focus on the mixed-state fidelity induced by a perturbation in temperature. We consider the behavior of fidelity in two types of second-order…