相关论文: Phase diagram of silica from computer simulation
We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essential to treat the number of lattice sites as a constraining…
In this work, we revisit the fragile-to-strong transition (FTS) in the simulated BKS silica from the perspective of microscopic dynamics in an effort to elucidate the dynamical behaviors of fragile and strong glass-forming liquids.…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
In this paper, phase field models are developed for multi-component vesicle membranes with different lipid compositions and membranes with free boundary. These models are used to simulate the deformation of membranes under the elastic…
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 study the continuum version of the two-gap BCS model in (3+1)D within the large-N approximation. We calculate the effective potential of the model which depends on two independent energy gaps $\sigma$ and $\Delta$, where $\sigma$…
This paper presents computer simulations of Cu$_x$Zr$_{100-x}$ $(x=36,50,64)$ in the liquid and glass phases. The simulations are based on the effective-medium theory (EMT) potentials. We find good invariance of both structure and dynamics…
A detailed comparison between the Boubl\'ik-Mansoori-Carnahan-Starling-Leland (BMCSL)equation of state of hard-sphere mixtures is made with Molecular Dynamics (MD) simulations of the same compositions. The Lab\'ik and Smith simulation…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
Review paper on computer simulations of the structure of amorphous silica.
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…
We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\it et al.}. The melting scenario of a free-standing…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential is studied. It is shown that if the pair potential allows for a discontinuous reduction of the…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and…
We report the status of a high-statistics Monte Carlo simulation of non-self-avoiding crystalline surfaces with extrinsic curvature on lattices of size up to $128^2$ nodes. We impose free boundary conditions. The free energy is a gaussian…
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…
Using molecular dynamics simulations we study the temperature-density phase diagram of a simple model system of particles in two dimensions. In addition to translational degrees of freedom, each particle has two internal states and…