Related papers: Thermodynamic modeling of the Hf-Si-O system
Continuing our study on ($CO_{2}$ + $O_{2}$) mixtures, this work reports new experimental($p$, $\rho$, $T$) data for two oxygen-rich mixtures with mole fractions $x$($O_{2}$) = (0.50 and 0.75) mol/mol, in the temperature range $T$ =…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
The thermodynamic properties for three different types of off-lattice four-strand beta-sheet protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed…
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold…
The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
The dynamics and the thermodynamics of particles/spins interacting via long-range forces display several unusual features with respect to systems with short-range interactions. The Hamiltonian Mean Field (HMF) model, a Hamiltonian system of…
Ferroelectricity, especially in hafnia-based thin films at nanosizes, has been rejuvenated in the fields of low-power, nonvolatile and Si-compatible modern memory and logic applications. Despite tremendous efforts to explore the formation…
A newly developed fast molecular-dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular-dynamics simulations based on a first-principles effective…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Dielectric measurements of the alpha-relaxation time were carried out on a mixture of ortho-terphenyl (OTP) with ortho-phenylphenol (OPP), over a range of temperatures at two pressures, 0.1 and 28.8 MPa. These are the same conditions for…
The pairing correlations in superfluid He-3 are strongly modified by quasiparticle scattering off a surface or an interface. We present theoretical results and predictions for the order parameter, the quasiparticle excitation spectrum and…
A brief review of the existing kinetic-magnetohydrodynamic(MHD) hybrid models for the alpha particle physics in burning plasma demonstrates that the pressure-coupling scheme is equivalent to the current-coupling scheme only in a specific…
Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with…
We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better…
The thermodynamics of quantum systems coupled to periodically modulated heat baths and work reservoirs is developed. By identifying affinities and fluxes, the first and second law are formulated consistently. In the linear response regime,…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
Reversible resistive switching between high-resistance and low-resistance states in metal-oxide-metal heterostructures makes them very interesting for applications in random access memories. While recent experimental work has shown that…
Oxygen solubility in solid iron is extremely low, even at high pressures and temperatures. Thus far, no Fe-O compounds between Fe and FeO endmembers have been reported experimentally. We observed chemical reactions of Fe with FeO or…