相关论文: The geometry of high-dimensional phase diagrams: I…

Phase diagrams are essential tools of the materials scientist, showing which phases are at equilibrium under a set of applied thermodynamic conditions. Essentially all phase diagrams today are two dimensional, typically constructed with…

Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When analyzing reactions using the Gibbs free energy, which has a…

We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…

A phase diagram for a 2D metal with variable carrier density has been studied using the modulus-phase representation for the order parameter in a fully microscopic treatment. This amounts to splitting the degrees of freedom into neutral…

Using Monte Carlo Simulation and fundamental measure theory we study the phase diagram of a two-dimensional lattice gas model with a nearest neighbor hard core exclusion and a next-to-nearest neighbors finite repulsive interaction. The…

In the past few years a wealth of high quality data has made possible to test current theoretical ideas about the properties of hadrons subject to extreme conditions of density and temperature. The relativistic heavy-ion program carried out…

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…

Magnetic reconnection in an antiparallel uniform Harris current sheet equilibrium, which is initially perturbed by a region of enhanced resistivity limited in all three dimensions, is investigated through compressible magnetohydrodynamic…

We study by Monte Carlo simulations and scaling analysis two models of pairs of confined and dense ring polymers in two dimensions. The pair of ring polymers are modelled by squared lattice polygons confined within a square cavity and they…

Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent years, Pourbaix diagrams have been used for applications ranging…

Long range order and symmetry in heterogeneous materials architected on crystal lattices lead to elastic and inelastic anisotropies and thus limit mechanical functionalities in particular crystallographic directions. Here, we present a…

Over the last few decades, phase-field equations have found increasing applicability in a wide range of mathematical-scientific fields (e.g. geometric PDEs and mean curvature flow, materials science for the study of phase transitions) but…

Nowadays, high-speed machining is usually used for production of hardened material parts with complex shapes such as dies and molds. In such parts, tool paths generated for bottom machining feature with the conventional parallel plane…

We study nematic configurations within three-dimensional (3D) cuboids, with planar degenerate boundary conditions on the cuboid faces, in the Landau-de Gennes framework. There are two geometry-dependent variables: the edge length of the…

We develop here the method for obtaining approximate stability boundaries in the space of parameters for systems with parametric excitation. The monodromy (Floquet) matrix of linearized system is found by averaging method. For system with 2…

Phase diagram of a two-dimensional system with a potential which stabilizes Kagome lattice is calculated. It is shown that this system demonstrate a set of crystalline and the regions of stability of these phases are calculated. The…

This research provides algorithms and numerical methods to geometrically control the magnitude of the internal and external forces in the reciprocal diagrams of 3D/Polyhedral Graphic statics (3DGS). In 3DGS, the form of the structure and…

We present a finite-size scaling analysis of the droplet condensation-evaporation transition of a lattice gas (in two and three dimensions) and a Lennard-Jones gas (in three dimensions) at fixed density. Parallel multicanonical simulations…

A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…

The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…