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The promise of chemical computation lies in controlling systems incompatible with traditional electronic micro-controllers, with applications in synthetic biology and nano-scale manufacturing. Computation is typically embedded in…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
Magneli phases of titanium dioxide (such as Ti4O7, Ti5O9, etc.) provide electronic properties, namely a stable metallic behavior at room temperature. In this manuscript, we demonstrate that nanoscopic Magneli phases, formed intrinsically in…
Thermodynamical properties of an interacting boson system at finite temperatures and zero chemical potential are studied within the framework of the Skyrme-like mean-field toy model. It is assumed that the mean field contains both…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
We consider a thermodynamic machine in which the working fluid is a quantized harmonic oscillator that is controlled on timescales that are much faster than the oscillator period. We find that operation in this `fast' regime allows access…
Thermally activated delayed fluorescence (TADF) is a promising route towards high-efficiency, metal-free organic light-emitting diodes (OLEDs). However, the characterization of TADF kinetics in solid-state thin films is often complicated by…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
Nanoparticles are produced in sputtering magnetron discharges operating with a tungsten cathode at 30 Pa argon pressure. Structure analyses show that they are of core-shell type. The core is a monocrystal mainly in the metastable…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
Thermochromic vanadium dioxide thin films have attracted much attention recently for constructing variable-emittance coatings upon its insulator-metal phase transition for dynamic thermal control. However, fabrication of high-quality…
We present here high precision magnetisation measurements in polycrystalline $YBa_2Cu_3O_{x}$ samples, with oxygen content ranging from $x=6.19$ to $x=7.00$. By analysing the temperature derivative of the susceptibility, we found in the…
Controlled fabrication of nanopores in atomically thin two-dimensional material offers the means to create robust membranes needed for ion transport, nanofiltration, and DNA sensing. Techniques for creating nanopores have relied upon either…
Laser Powder Bed Fusion (L-PBF) is a widely adopted additive manufacturing process for fabricating complex metallic parts layer by layer. Effective thermal management is essential to ensure part quality and structural integrity, as thermal…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…
Quasi-one-dimensional bismuth halides offer an exceptional platform for exploring diverse topological phases, yet the nature of the room-temperature topological phase transition in Bi$_4$I$_4$ remains unresolved. While theory predicts the…