Related papers: Thermodynamic modeling of the Hf-Si-O system
The phase diagram of the system LiF-LuF3 has been revised using thermal analysis. Specific heat capacity and enthalpy of phase transition and fusion were measured by differential scanning calorimetry for all compounds belonging to the…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
The thermally-induced structural evolution of silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) was investigated by X-ray photoelectron and absorption spectroscopy, as well as molecular dynamics (MD) simulations. The…
We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film structures using ab initio calculations. At the heart of…
The Red cell-Hb-CSF functions as a sensor adapting response to Hb heterotropic equilibriums. At the lungs O2 and Mg2+, each one increasing affinity for the other stabilize the relax (R) form [(O2)4Hb(Mg)2].(H2O)R. At tissue level, the…
Absorption losses and laser-induced damage threshold (LIDT) are considered as the major constraint for the development of optical coatings for high-power laser optics. Such coatings require paramount properties like low losses due to…
Algebraic methods for solving time dependent Hamiltonians are used to investigate the performance of quantum thermal machines. We investigate the thermodynamic properties of an engine formed by two coupled q-bits, performing an Otto cycle.…
Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…
We discuss the dynamics and thermodynamics of the Hamiltonian Mean Field model (HMF) which is a prototypical system with long-range interactions. The HMF model can be seen as the one Fourier component of a one-dimensional self-gravitating…
We consider a coupled atmosphere-ocean model, which involves hydrodynamics, thermodynamics and nonautonomous interaction at the air-sea interface. First, we show that the coupled atmosphere-ocean system is stable under the external…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…
Hafnium oxide (HfO2), particularly at low-dimensional scales, exhibits extensive promising applications in ultrahigh density devices like low-power logic and non-volatile memory devices due to its compatibility with current semiconductor…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
In this work, we present and analyze the numerical stability of two coupled finite element formulations. The first one is the h-a-formulation and is well suited for modeling systems with superconductors and ferromagnetic materials. The…
We study the structural and electronic properties of various hafnium sub-oxides HfzO from z = 9 to z = 0.5, by ab initio simulation using Density Functional Theory. The stability of these sub-oxides is studied against monoclinic HfO2. The…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…