Related papers: Thermodynamic modeling of the Hf-Si-O system
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
We investigate the dynamical stability of the holographic system with two order parameters, which exhibits competition and coexistence of condensations. In the linear regime, we have developed the gauge dependent formalism to calculate the…
The transition dynamics from the low (L) to the high (H) confinement mode in magnetically confined plasmas is investigated using a first-principles four-field fluid model. Numerical results are in close agreement with measurements from the…
A model system with fast and slow processes is introduced. After integrating out the fast ones, the considered dynamics of the slow variables is exactly solvable. In statics the system undergoes a Kauzmann transition to a glassy state. The…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
We have investigated the properties of the $\beta$-Ga$_2$O$_3$($\bar201$)/HfO$_2$/Cr/Au MOS (metal-oxide-semiconductor) system after annealing (450$^\circ$C) in different ambient conditions (forming gas, N$_2$ and O$_2$). Defect properties…
In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…
We study thermodynamic and dynamic properties of a rigid model of the fragile glass forming liquid orthoterphenyl. A system of N=343 molecules is considered in a wide range of densities and temperatures, reaching simulation times up to 1…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
Pd-Zn intermetallic catalysts show encouraging combinations of activity and selectivity on well-defined active site ensembles. Thermodynamic description of the Pd-Zn system, delineating phase boundaries, and enumerating site occupancies…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However,…
Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements common first-principles methods for many-fermion systems and enables…
This paper investigates a Cahn-Hilliard-Swift-Hohenberg system, focusing on a three-species chemical mixture subject to physical constraints on volume fractions. The resulting system leads to complex patterns involving a separation into…
In this study, the method of low-temperature atomic layer deposition (ALD), which is applied on the soft photo-resist (PR) substrate forming hafnium dioxide (HfO2) at 40 C to 85 C, is reported for the first time. This reveals the potential…
In this series of papers we shall carry out a reconsideration of the thermodynamical behavior of the called HMF model, a paradigmatic ferromagnetic toy model exhibiting many features of the real long-range interacting systems. This first…
An experimental approach based on design of experiments, process maps and the analysis of deposition first stages to improve the biocompatibility of High-Velocity Oxygen Fuel (HVOF) hydroxyapatite (HAp) coatings is here presented. A…
The dielectric properties of noncrystalline hafnium silicon oxynitride (HfSiON) films with a variety of atomic compositions were investigated. The films were deposited by reactive sputtering of Hf and Si in an O, N, and Ar mixture ambient.…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero.…