Related papers: Thermodynamic modeling of the Hf-Si-O system
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
We formulate and study a low-order nonlinear coupled ocean-atmosphere model with an emphasis on the impact of radiative and heat fluxes and of the frictional coupling between the two components. This model version extends a previous…
The electronic and energy properties of beta-Si3N4 (a), Si{6-x}AlxOxN{8-x} (b) and the hypothetical ordered solid solutions Si{6-x}MgxO{2x}N{8-2x} (c), Si{6-x}MgxOxN{8-2x}Sx (d), Si{6-x}MgxOxN{8-x} (e), Si{6-x}Mg{x/2}Al{x/2}OxN{8-x} (f) are…
We investigate the air-induced degradation of few-layer hafnium diselenide (HfSe$_2$) through combined experimental and theoretical approaches. AFM and SEM reveal the formation of selenium-rich spherical features upon ambient exposure,…
Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance…
Thin films of Cu-W-O ternary compounds were fabricated via DC magnetron co-sputtering from Cu and W metallic targets under controlled oxygen partial pressures, followed by thermal annealing. Low-oxygen conditions favored the formation of a…
Hafnia (HfO2) is a promising material for emerging chip applications due to its high-k dielectric behaviour, suitability for negative capacitance heterostructures, scalable ferroelectricity, and silicon compatibility. The lattice dynamics…
In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The…
In this paper, Thermofield Dynamics (TFD) is applied to map a quantum optics nonlinear master equation into a Schrodinger-like equation for any arbitrary initial condition. This formalism provides a more efficient way for solving open…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
Porous polymeric covalent organic frameworks (COFs) have been under intense synthetic investigation with over 100 unique structural motifs known. In order to realize the true potential of these materials, converting the powders into thin…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
In an effort to extend the reach of current ab initio calculations to simulations requiring millions of configurations for complex systems such as heterostructures, we have parameterized the third-generation Charge Optimized Many-Body…
We study a paradigmatic system with long-range interactions: the Hamiltonian Mean-Field Model (HMF). It is shown that in the thermodynamic limit this model does not relax to the usual equilibrium Maxwell-Boltzmann distribution. Instead, the…
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved…
Organic heterojunction solar cells are analyzed within a minimal model that includes the essential physical features of such systems. The dynamical properties of this model, calculated using a master equation approach, account for the…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation,…
For the manufacturing of thin films of solution-processable organic semiconductors, e.g. for organic photovoltaics (OPV), meniscus guided-coating techniques are the method of choice for large-scale industrial applications. However, the…
Optimisation of heat engines at the micro-scale has applications in biological and artificial nano-technology, and stimulates theoretical research in non-equilibrium statistical physics. Here we consider non-interacting overdamped particles…