相关论文: Phase diagram of silica from computer simulation

We developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by fitting with a neural network method a…

In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…

The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…

The QCD phase diagram in the temperature versus quark chemical potential plane is studied in the presence of a magnetic field, using the linear sigma model coupled to quarks. It is shown that the decrease of the couplings with increasing…

Two-step crystallization via a metastable intermediate phase is often regarded as a non-classical process that lies beyond the framework of classical nucleation theory (CNT). In this work, we investigate two-step crystallization in…

We study the phase diagram of quantum chromodynamics (QCD). For this purpose we employ the Schwinger-Dyson equations (SDEs) technique and construct a truncation of the infinite tower of equations by demanding a matching with the lattice…

We investigate the quantum and thermal phase diagram of fermionic polar molecules loaded in a bilayer trapping potential with perpendicular dipole moment. We use both a BCS theory approach that is most realiable at weak-coupling and a…

We theoretically investigate the simulation of moving cavities in a superconducting circuit setup. In particular, we consider a recently proposed experimental scenario where the phase of the cavity field is used as a moving clock. By…

We theoretically study the dynamical phase diagram of the Dicke model in both classical and quantum limits using large, experimentally relevant system sizes. Our analysis elucidates that the model features dynamical critical points that are…

The linear sigma model with quarks at very low temperatures provides an effective description for the thermodynamics of the strong interaction in cold and dense matter, being especially useful at densities found in compact stars and…

We introduce and study the disordered Dicke model in which the spin-boson couplings are drawn from a random distribution with some finite width. Regarding the quantum phase transition we show that when the standard deviation $\sigma$ of the…

Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…

We establish the full groundstate phase diagram of disordered Bose-Hubbard model in two-dimensions at unity filling factor via quantum Monte Carlo simulations. Similarly to the three-dimensional case we observe extended superfluid regions…

We study the static properties of cubic blue phases by numerically minimising the three-dimensional, Landau-de Gennes free energy for a cholesteric liquid crystal close to the isotropic-cholesteric phase transition. Thus we are able to…

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…

Phase diagrams chart material properties with respect to one or more external or internal parameters such as pressure or magnetisation; as such, they play a fundamental role in many theoretical and applied fields of science. In this work,…

The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…

Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…

We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…

We used classical molecular dynamics and the van Beest Kramer van Santen (BKS) potential to generate small model systems of amorphous silica. We further optimized the classically equilibrated configurations using plane wave based density…