Related papers: Phase diagram of silica from computer simulation
In conventional Bardeen-Cooper-Schrieffer (BCS) superconductors, electrons with opposite momenta bind into Cooper pairs due to an attractive interaction mediated by phonons in the material. While superconductivity naturally emerges at…
We propose to simulate dynamical phases of a BCS superconductor using an ensemble of cold atoms trapped in an optical cavity. Effective Cooper pairs are encoded via internal states of the atoms and attractive interactions are realized via…
Quantum simulation of quasicrystals in synthetic bosonic matter now paves the way to the exploration of these intriguing systems in wide parameter ranges. Yet thermal fluctuations in such systems compete with quantum coherence, and…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
The existence of a phase transition between two distinct liquid phases in single-component network-forming liquids (e.g., water, silica, silicon) has elicited considerable scientific interest. The challenge, both for experiments and…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
Integral equation theory calculations within the mean spherical approximation (MSA) and grand canonical Monte Carlo (MC) simulations are employed to study the phase behaviour of a symmetrical binary fluid mixture in the presence of a field…
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 discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…
The zero temperature vortex phase diagram for uniaxial anisotropic superconductors placed in an external magnetic field tilted with respect to the axis of anisotropy is studied for parameters typical of BSCCO and YBCO. The exact Gibbs free…
A Lennard--Jones model of a binary dense liquid (A,B) with a symmetrical miscibility gap is investigated by means of computer simulation methods. Semigrand--canonical Monte Carlo simulations yield the phase diagram in the $T$--$x$ plane…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
We study the phase diagram of glassy systems in presence of an attractive coupling among real replicas. We find competition among a localized and a delocalized phase, that are separated by a coexistence line as in ordinary first order phase…
Colloidal fluids can exhibit complex phase behavior and determining phase diagrams via experiments or computer simulations can be laborious. We demonstrate that the dispersion relation $\omega(k)$, obtained from dynamical density functional…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
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,…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
Recent molecular dynamics (MD) simulations of liquid silica, using the ``BKS'' model [Van Beest, Kramer and van Santen, Phys. Rev. Lett. {\bf 64}, 1955 (1990)], have demonstrated that the liquid undergoes a dynamical crossover from…