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Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
The problem of formulating a thermodynamically-consistent finite internal partition function (IPF) in nonideal hydrogen plasma systems is investigated and analyzed within the chemical picture revealing inaccuracies and inconsistencies…
Recent experimental observations at JET show evidence of reduced ion temperature profile stiffness, hypothesised to be due to concomitant low magnetic shear (s) and significant toroidal rotational flow shear. Non-linear gyrokinetic…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
We present a phenomenological model based on the thermodynamics of the phase separated state of manganites, accounting for its static and dynamic properties. Through calorimetric measurements on La$_{0.225}$Pr$_{0.40}$Ca$ _{0.375}$MnO$_{3}$…
A theoretical study on low-temperature structural phase transitions is presented, in which both phonon-like and relaxation order-parameter dynamics are contemplated. While the first limiting case has been considered previously, the second…
We use Monte Carlo simulations to investigate the thermodynamical behaviour of aggregates consisting of few superparamagnetic particles in a colloidal suspension. The potential energy surface of this classical two-level system with a stable…
We investigate a model of closed $(d-1)$-dimensional soft-self-avoiding random surfaces on a $d$-dimensional cubic lattice. The energy of a surface configuration is given by $E=J(n_{2}+4k n_{4})$, where $n_{2}$ is the number of edges, where…
The preferential formation of one solid over the other, as it precipitates out from the melt at specific temperatures, is often explained by invoking a competition between thermodynamic and kinetic control. A quantitative theory, however,…
The intermetallic Mn-phase, which precipitates in steels and superalloys, can noticeably soften the mechanical properties of their matrix. Despite the importance of developing superalloys and steels, the thermodynamic properties and…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
The correlations of the free-energy landscape of mean-field spin glasses at different temperatures are investigated, concentrating on models with a first order freezing transition. Using a ``potential function'' we follow the metastable…
Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In the last decade, there have been attempts to propose…
The thermomagnetic convection of magnetic fluids in a cylindrical geometry subjected to a homogeneous magnetic field is studied. The study is motivated by a novel thermal instability [W. Luo et al., Phys. Rev. Lett. 82, 4134 (1999)]. As…
FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
Dense and mesoporous 4% mol Yttria-stabilized zirconia thin films were deposited on amorphous silica substrates. The effects of the temperature on the mesostructure were analyzed, by applying different thermal treatments to the samples…
The urgent need for sustainable and innovative approaches to mitigate the increasing levels of atmospheric CO$_2$ necessitates the development of efficient methods for its removal. In this study, we focus on the synthesis and…
Reducing carbon dioxide emissions has become a must in society, being crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies are receiving attention for thermal energy storage…