相关论文: Solid-Liquid Phase Diagrams for Binary Metallic Al…

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…

Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…

We propose an experimental methodology for probing the energy barrier inhomogeneity at the metal/semiconductor interface without the need for time-consuming microscopic survey. It is based on the known statistical nature of the interfacial…

We have used quantum Monte Carlo methods to calculate the zero-temperature phase diagram of the two-dimensional homogeneous electron gas. We find a transition from a paramagnetic fluid to an antiferromagnetic triangular Wigner crystal at…

The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…

We demonstrate that first-principles based adiabatic continuation approach is a very powerful and efficient tool for constructing topological phase diagrams and locating non-trivial topological insulator materials. Using this technique, we…

Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact based on the LJ potential, exhibit rich phase behavior and…

The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…

Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…

Many liquids have curves (isomorphs) in their phase diagrams along which structure, dynamics, and some thermodynamic quantities are invariant in reduced units. A substantial part of their phase diagrams is thus effectively one dimensional.…

Non-hydrostatic stress has a peculiar effect on the phase equilibrium between solids and liquids. This was already pointed out by Gibbs. Gibbs derived his formulation of the condition for liquid-solid coexistence applying a surface…

We study the quantum phase diagrams of Bose-Fermi mixtures of ultracold atoms confined to one dimension in an optical lattice. For systems with incommensurate densities, various quantum phases, e.g. charge/spin density waves, pairing, phase…

We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo…

Phase-change materials based on Ge-Sb-Te alloys are widely used in industrial applications such as nonvolatile memories, but reaction pathways for crystalline-to-amorphous phase-change on picosecond timescales remain unknown. Femtosecond…

Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a…

The observation of stacks of distinct layers in a colloidal or liquid mixture in sedimentation-diffusion equilibrium is a striking consequence of bulk phase separation. Drawing quantitative conclusions about the phase diagram is, however,…

Elastic interactions arising from a difference of lattice spacing between two coherent phases can have a strong influence on the phase separation (coarsening) of alloys. If the elastic moduli are different in the two phases, the elastic…

The half-filled extended Hubbard model, in one and two dimensions, is studied by means of the 2-pole approximation within the Composite Operator Method with the aim at improving the possibilities to describe some of the experimental…

The phase diagram of the lithium niobate and lithium tantalate solid solutions was investigated using experimental data from differential thermal analysis (DTA) and crystal growth. We used XRF analysis to determine the elemental composition…

A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…