Related papers: Determining pressure-temperature phase diagrams of…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
Specialized Monte Carlo methods are nowadays routinely employed, in combination with thermodynamic integration (TI), to locate phase boundaries of classical many-particle systems. This is especially useful for the fluid-solid transition,…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…
We use an infinite-range Maier-Saupe model, with two sets of local quadrupolar variables and restricted orientations, to investigate the global phase diagram of a coupled system of two nematic subsystems. The free energy and the equations…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
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…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…
While several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full phase diagram of multi-component systems…
We present a comprehensive theoretical study of the phase diagram of a system of many Bose particles interacting with a two-body central potential of the so-called Lennard-Jones form. First-principles path-integral computations are carried…
In this work, we investigate the Bell-Lavis model using entropic simulations for several values of the energy parameters. The $T\times\mu$ phase diagram and the ground state configurations are analyzed thoroughly. Besides, we examine the…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…