Related papers: Thermodynamic modeling of the Hf-Si-O system
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…
Dynamics of many-body Hamiltonian systems with long range interactions is studied, in the context of the so called $\alpha-$HMF model. Building on the analogy with the related mean field model, we construct stationary states of the…
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed…
Many systems exhibit a phase where the order parameter is spatially modulated. These patterns can be the result of a frustration caused by the competition between interaction forces with opposite effects. In all models with local…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
We study a diffusion model of phase field type, consisting of a system of two partial differential equations encoding the balances of microforces and microenergy; the two unknowns are the order parameter and the chemical potential. By a…
We have studied the effects of oxygen on hydrogenated amorphous/crystalline silicon films in terms of their structural and optical properties. Different hydrogenated silicon oxide (SiO:H) and silicon (Si:H) films are fabricated between…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
Ferroelectric hafnium zirconium oxide (HZO) thin films show significant promise for applications in ferroelectric random-access memory, ferroelectric field-effect transistors, and ferroelectric tunneling junctions. However, there are…
The Cahn-Hilliard equation and extensions, notably the Cahn-Hilliard-Darcy and Cahn-Hilliard-Navier-Stokes systems, provide widely used frameworks for coupling interfacial thermodynamics with flow. This review surveys the thermodynamic…
Excitations in superfluid helium represent attractive mechanical degrees of freedom for cavity optomechanics schemes. Here we numerically and analytically investigate the properties of optomechanical resonators formed by thin films of…
While isolated quantum systems generally thermalize after long-time evolution, there are several exceptions defying thermalization. A notable mechanism of such nonergodicity is the Hilbert space fragmentation (HSF), where the Hamiltonian…
An instructive and apparently simple model of fully-coupled rotators, the so-called Hamiltonian Mean Field (HMF) model, together with a generalized version with variable interaction range, have revealed a very complex out-of-equilibrium…
We model thermostatic devices using a stochastic hybrid description, and introduce an external actuation mechanism that creates random switch events in the discrete dynamics. We then conjecture the form of the Fokker-Planck equation and…
The limited availability of accurate experimental data in wide ranges of pressure, temperature, and composition is the main constraining factor for the proper development and assessment of thermodynamic models and equations of state. In the…
We consider a harmonic oscillator under periodic driving and coupled to two harmonic-oscillator heat baths at different temperatures. We use the thermofield transformation with chain mapping for this setup, which allows us to study the…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct…
In this article, we discuss the stability of soft quasicrystalline phases in a coupled-mode Swift-Hohenberg model for three-component systems, where the characteristic length scales are governed by the positive-definite gradient terms.…