Related papers: First-principles, atomistic thermodynamics for oxi…
A self-consistent approach based on finite temperature Green's functions is used to investigate thermodynamic properties of nuclear matter. The internal energy is derived from the diagrams associated to the interaction energy. Pressure and…
We discuss peculiar aspects of the first law of thermodynamics for systems characterized by the presence of meta-equilibrium quasi-stationary states for which the pertinent phase/configuration spaces is generally inhomogeneous. As a…
Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
The Casimir-Polder-Lifshitz force felt by an atom near the surface of a substrate is calculated out of thermal equilibrium in terms of the dielectric function of the material and of the atomic polarizability. The new force decays like…
We show how the macroscopic state variables pressure, entropy and temperature of equilibrium thermodynamics can be consistently derived from the (quantum) chaotic spectral structure of one or two particles in two-dimensional domains. This…
The formalism used in describing the thermodynamics of abrupt (or first-order) phase transitions is reviewed as an application of maximum entropy inference. In this treatment, we show that the concepts of transition temperature, latent heat…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…
This paper is devoted to study thermodynamic formalism for suspension flows defined over countable alphabets. We are mostly interested in the regularity properties of the pressure function. We establish conditions for the pressure function…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the…
The Variation After Projection approach is applied for the first time to the pairing hamiltonian to describe the thermodynamics of small systems with fixed particle number. The minimization of the free energy is made by a direct…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
Thermal transport is a fundamental mechanism of energy transfer process quite distinct from wave propagation phenomena. It can be manipulated well beyond the possibilities offered by natural materials with a new generation of artificial…
A system with equal number of positive and negative charges confined in a box with a small but finite thickness is modeled as a function of temperature using mesoscale numerical simulations, for various values of the charges. The Coulomb…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…
In the general case of a many-body Hamiltonian system, described by an autonomous Hamiltonian $H$, and with $K\geq 0$ independent conserved quantities, we derive the microcanonical thermodynamics. By a simple approach, based on the…
We explore layered strongly correlated materials as a platform to identify and control unconventional heat transfer phenomena. We demonstrate that these systems can be tailored to sustain a wide spectrum of heat transport regimes, ranging…