Related papers: Determining pressure-temperature phase diagrams of…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
Modeling phase change problems numerically is vital for understanding many natural (e.g., ice formation, steam generation) and engineering processes (e.g., casting, welding, additive manufacturing). Almost all phase change materials (PCMs)…
Phase transitions among Mg2SiO4 and its high-pressure polymorphs (wadsleyite and ringwoodite) are central to mantle dynamics and deep-mantle material cycling. However, the locations and Pressure-Temperature (P-T) dependences of these phase…
In medium T-matrix calculations for symmetric nuclear matter at zero and finite temperatures are presented. The internal energy is calculated from the Galitskii-Koltun's sum rule and from the summation of the diagrams for the interaction…
We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…
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…
We present a systematic study of the nested sampling algorithm based on the example of the Potts model. This model, which exhibits a first order phase transition for $q>4$, exemplifies a generic numerical challenge in statistical physics:…
We present a new formulation of the jamming phase diagram for a class of glass-forming fluids consisting of spheres interacting via finite-ranged repulsions at temperature $T$, packing fraction $\phi$ or pressure $p$, and applied shear…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow…
A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
It is shown that the enthalpy of any close packed structure for a given element can be characterised as a linear expansion in a set of continuous variables $\alpha_n$ which describe the stacking configuration. This enables us to represent…
Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…
Nonlinear normal modes (NNMs) are widely used as a tool for developing mathematical models of nonlinear structures and understanding their dynamics. NNMs can be identified experimentally through a phase quadrature condition between the…
The micropolar Rayleigh-B{\'e}nard convection system, which consists of Navier-Stokes equations, the angular momentum equation, and the heat equation, is a strongly nonlinear, coupled, and saddle point structural multiphysics system. A…
In this work, we extend a phase-field approach for pressurized fractures to non-isothermal settings. Specifically, the pressure and the temperature are given quantities and the emphasis is on the correct modeling of the interface laws…
Identifying quantum phase transitions poses a significant challenge in condensed matter physics, as this requires methods that both provide accurate results and scale well with system size. In this work, we demonstrate how relaxation…
Simulation of a quantum many-body system at finite temperatures is crucially important but quite challenging. Here we present an experimentally feasible quantum algorithm assisted with continuous-variable for simulating quantum systems at…
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the…