Related papers: Numerical method for computing the free energy of …
The sample-to-sample fluctuations of the free energy in finite-dimensional Ising spin glasses are calculated, using the replica method, from higher order terms in the replica number $n$. It is shown that the Parisi symmetry breaking scheme…
We compute the thermodynamic properties of the glass phase in a binary mixture of soft spheres. Our approach is a generalization to mixtures of the replica strategy, recently proposed by Mezard and Parisi, providing a first principle…
In amorphous materials, groups of particles can rearrange locally into a new stable configuration. Such elementary excitations are key as they determine the response to external stresses, as well as to thermal and quantum fluctuations. Yet,…
Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning. However finding the relative free energy between two macrostates by subtraction of their…
We propose a method to study quantitatively the glass transition in a system of interacting particles. In spite of the absence of any quenched disorder, we introduce a replicated version of the hypernetted chain equations. The solution of…
We propose a theory based on simple physical arguments that describes a non equilibrium steady-state by a temperature-like parameter (an "effective temperature"). We show how one can predict the effective temperature as a function of the…
We propose a first principle computation of the equilibrium thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting…
Many properties of solids such as the glass state are commonly treated as nonequilibrium phenomena, which involve many conceptual difficulties. However, few studies have addressed the problem of understanding equilibrium itself. Equilibrium…
We derive an equation for the glass relaxation. In the derivation, the Zwanzig-Mori projection method is not applied explicitly, which makes our equation different from the mode coupling theory. Due to the nonlinearity, it is difficult to…
An alternative scenario for the glass transition based on the cooperative nature of nucleation processes and the role of entropic effects is presented. The new ingredient is to relate the dissipation during the relaxation process to the…
We have connected the dynamic fragility, namely the rapidity of the relaxation time increase upon temperature reduction, to the excess entropy and heat capacity of a large number of glass-forming polymers. The connection was obtained in a…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
Searching for the ideal glass transition, we exploit the ability of glassy polymer films to explore low energy states in remarkably short time scales. We use 30 nm thick polystyrene (PS) films, which in the supercooled state basically…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
A simple model featuring a double well potential is used to represent a liquid that is quenched from an ergodic state into a history dependent glassy state. Issues surrounding the application of the Jarzynski Equality to glass formation are…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
Glass-forming liquids display strong fluctuations -- dynamical heterogeneities -- near their glass transition. By numerically simulating a binary Weeks-Chandler-Andersen liquid and varying both temperature and timescale, we investigate the…