Related papers: Nonequilibrium free-energy calculation of phase-bo…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
We discuss several general aspects of the free energy of the standard model at high temperatures. In particular the Clausius-Clapeyron equation is shown to yield a relation between the latent heat and the jump in the order parameter. The…
In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
Gibbs statistical mechanics is derived for the Hamiltonian system coupling self-consistently a wave to N particles. This identifies Landau damping with a regime where a second order phase transition occurs. For nonequilibrium initial data…
We propose a method of free energy calculation for a system of interacting particles arranged in a Bravais lattice. It will be shown how to treat divergences for infinite unbounded systems with "catastrophic" potetntials like Coulomb and…
Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper we discuss in detail the interface pinning (IP) method for calculation of the Gibbs free energy difference between a…
The simplest model for non-congruent phase transition of gas-liquid type was developed in frames of modified model with no associations of a binary ionic mixture (BIM) on a homogeneous compressible ideal background (or non-ideal) electron…
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…
Accurate phase diagrams of multicomponent plasmas are required for the modeling of dense stellar plasmas, such as those found in the cores of white dwarf stars and the crusts of neutron stars. Those phase diagrams have been computed using a…
We develop analytic approximations of thermodynamic functions of fully ionized nonideal electron-ion plasma mixtures. In the regime of strong Coulomb coupling, we use our previously developed analytic approximations for the free energy of…
We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, and magnetic contributions. The method for calculating free…
Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using…