Related papers: Determining pressure-temperature phase diagrams of…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
We introduce a novel procedure for computing the (mu,T)-dependent pressure in continuum QCD; and therefrom obtain a complex phase diagram and predictions for thermal properties of the system, providing the in-medium behaviour of the trace…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
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…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
To meet burning needs of high-resolution pressure-induced line-shape parameters in the UV/visible regions for hot-temperature industrial and atmospheric applications as well as current and future space missions, phase-shift theory is…
A relativistic mean-field model of nuclear matter with arbitrary proton fraction is studied at finite temperature. An analysis is performed of the liquid-gas phase transition in a system with two conserved charges (baryon number and…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
The site-diluted Ising model has been investigated using an improved microcanonical algorithm from Creutz Cellular Automaton. For a microcanonical algorithm, the basic problem is to estimate the correct temperatures using average values of…
We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage of the…
We calculate the QCD cross-over temperature, the equation of state and fluctuations of conserved charges at finite density by analytical continuation from imaginary to real chemical potentials. Our calculations are based on new continuum…
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,…
In recent years, a second fluid-fluid phase transition has been reported in several materials at pressures far above the usual liquid-gas phase transition. In this paper, we introduce a new model of this behavior based on the Lennard-Jones…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
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 construct the finite-temperature dynamical phase diagram of the fully connected transverse-field Ising model from the vantage point of two disparate concepts of dynamical criticality. An analytical derivation of the classical dynamics…
This work presents a conforming finite-element scheme for the non-isothermal Allen-Cahn-Navier-Stokes system, incorporating periodic, closed, and thermal boundary conditions. The system comprises the incompressible Navier-Stokes equations…