Related papers: First-principles, atomistic thermodynamics for oxi…
The notion of temperature in many body elementary particle processes is in a common use for decades. Thermal models have become simple and universal effective tools to describe particle production -- not only in high energy heavy ion…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Phase separation is the thermodynamic process that explains how droplets form in multicomponent fluids. These droplets can provide controlled compartments to localize chemical reactions, and reactions can also affect the droplets' dynamics.…
Repeatable and reliable site-specific preparation of specimens for atom probe tomography (APT) at cryogenic temperatures has proven challenging. A generalized workflow is required for cryogenic-specimen preparation including lift-out via…
An {\it atomistic} approach allowing an accurate and efficient treatment of depolarizing energy and field in {\it any} low-dimensional ferroelectric structure is developed. Application of this approach demonstrates the limits of the widely…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
Classical thermodynamics is unrivalled in its range of applications and relevance to everyday life. It enables a description of complex systems, made up of microscopic particles, in terms of a small number of macroscopic quantities, such as…
We study fragmentation of small atomistic clusters via molecular dynamics. We calculate the time scales related to fragment formation and emission. We also show that some degree of thermalization is achieved during the expansion process,…
The dynamics at the critical-point of a general first-order quantum phase transition in a finite system is examined, from an algebraic perspective. Suitable Hamiltonians are constructed whose spectra exhibit coexistence of states…
Sequential (or collisional) engines have been put forward as an alternative candidate for the realisation of reliable engine setups. Despite this, the role of the different stages and the influence of the intermediate reservoirs is not well…
Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate…
Attempts to understand zero temperature phase transitions have forced physicists to consider a regime where the standard paradigms of condensed matter physics break down [1-4]. These quantum critical systems lack a simple description in…
Aerosol particles experience significant photophoretic forces at low pressure. Previous work assumed the average particle temperature to be very close to the gas temperature. This might not always be the case. If the particle temperature or…
Thermal operations are a generic description for allowed state transitions under thermodynamic restrictions. However, the quest for simpler methods to encompass all these processes remains unfulfilled. We resolve this challenge through the…
Time-translation symmetry breaking is a mechanism for the emergence of non-stationary many-body phases, so-called time-crystals, in Markovian open quantum systems. Dynamical aspects of time-crystals have been extensively explored over the…
The evolution of topology of the B-C phase diagram has been studied at pressures up to 24 GPa using models of phenomenological thermodynamics with interaction parameters derived from experimental data on phase equilibria at high pressures…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
Thermodynamics entails a set of mathematical conditions on quantum Markovian dynamics. In particular, strict energy conservation between the system and environment implies that the dissipative dynamical map commutes with the unitary system…
The time evolution of excited nuclei, which are in equilibrium with the surrounding vapour, is investigated. It is shown that the finite nuclear systems undergo a first oder phase transition. The caloric curve is presented for excited…