相关论文: Modeling the thermodynamics of the FeTi hydrogenat…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
For the ideal Fermi gas that fills a quantum well confined by two parallel planes, there are calculated the thermodynamic characteristics in general form for arbitrary temperatures, namely: the thermodynamic potential, energy, entropy,…
Solid-state hydrogen storage materials are promising candidates for safe and compact hydrogen storage; however, data-driven discovery in this field remains limited by the availability of large-scale, well-curated datasets. Here, we present…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…
In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-surface hydrogen…
In this work we briefly present a thermomechanical model that could serve as starting point for industrial applications. We address the non-linearity due to temperature dependence of material properties and heterogeneity due to presence of…
We present and discuss a wide-range hydrogen equation of state model based on a consistent set of ab initio simulations including quantum protons and electrons. Both the process of constructing this model and its predictions are discussed…
The high volatility of renewable energies calls for more energy efficiency. Thus, different physical systems need to be coupled efficiently although they run on various time scales. Here, the port-Hamiltonian (pH) modeling framework comes…
In this paper, we investigate the stochastic thermodynamics of Fisher information (FI), meaning we characterize both the \textit{fluctuations} of FI, introducing a parastatistics of that quantity, and thermodynamic quantities. We introduce…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
The thermodynamic properties of a nonrelativistic free-electron Fermi gas is of fundamental interest in condensed matter physics. Properties previously studied in three-dimensions (3D) in the low- and high-temperature limits include the…
Direct reduction of iron using hydrogen-rich gas is rapidly emerging as a key strategy for green steel production. This process involves complex, multiscale phenomena, encompassing solid-state phase transformations and gas transport through…
Kinetic understanding of hydrogen co-reduction of multinary and multi-phase oxides is of interest for enhancing sustainability of alloy production and transition to a hydrogen-based economy. Benefits include decrease in energy consumption,…
Hydrodynamics merged with single-freeze-out statistical hadronization is used to describe the midrapidity hadron production in relativistic heavy-ion collisions at the highest RHIC energies and to make predictions for the LHC. Thermodynamic…
A computational framework integrating thermodynamics, kinetics, and mechanical stress calculations is developed to study supercritical CO2 induced corrosion in model Fe-based MA956 and Ni-based H214 alloys. Empirical models parametrized…
A recently introduced recurrence-relation ansatz applied to the Fermi-Hubbard model gives rise to a soluble model and here is used to calculate several thermodynamic observables. The constraint of unit density per site, density = 1, is…