Related papers: Computing Gibbs free energy differences by interfa…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a…
Based on the relaxation time approximation, the mean collision time for magnon scattering $\tau_c(T)$ is computed from the experimental spin Seebeck coefficient of a bulk YIG / Pt bilayer. The scattering results to be composed by two…
We calculate thermal fluctuation properties: volume-averaged order parameter, Helmholtz free and internal energies, and their variances of a supersaturated disordered phase in the Gibbs canonical ensemble for an asymmetric (third-order…
In the present study we investigate the phase diagram of silicon within the framework of SNAP machine learning potential model. We show that the melting line of diamond phase of silicon is a linear function of pressure, which is in good…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
In the paper the Pair Approximation (PA) method for studies of the site-diluted spin-1/2 systems of arbitrary dimensionality with the long-range ferromagnetic interactions is adopted. The method allows to take into account arbitrary…
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
We propose a free-energy-perturbation approach accelerated by machine-learning potentials to efficiently compute transition temperatures and entropies for all rungs of Jacob's ladder. We apply the approach to the dynamically stabilized…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density,…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
By use of the conservation laws a four-site Hubbard model coupled to a particle bath within an external magnetic field in z-direction was diagonalized. The analytical dependence of both the eigenvalues and the eigenstates on the interaction…
Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to obtain due to strong kinetic effects. In this work, we…
We determine the interface tension of the finite-temperature electroweak phase transition in a numerical investigation of the SU(2)--Higgs model on a four-dimensional lattice with temporal extension $L_t=3$. In this simulation the chosen…
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…
We demonstrate that the discrete character of the vibrational spectrum of a small crystal accounts for size dependence of its thermodynamic properties and melting temperature. Using a self-consistent statistical method [Phys. Rev.B 66,…
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular for multicomponent systems this amounts to a statistical…