Related papers: Numerical method for computing the free energy of …
We investigate numerically the low temperature equilibration of glassy systems via non-local Monte Carlo methods. We re-examine several systems that have been studied previously and investigate new systems in order to test the performance…
We propose a scenario for the glass transition based on the cooperative nature of nucleation processes and entropic effects. The main point is the relation between the off-equilibrium energy dissipation and nucleation processes in…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
Ultrastable glasses, amorphous solids with exceptionally low-energy states and enhanced kinetic, thermodynamic and mechanical stability, have long been a subject of intense experimental interest. Over the past decade, their computational…
We propose a microscopic model without energy barriers in order to explain some generic features observed in structural glasses. The statics can be exactly solved while the dynamics has been clarified using Monte Carlo calculations.…
Energy landscapes are high-dimensional surfaces representing the dependence of system energy on variable configurations, which determine crucially the system's emergent behavior but are difficult to be analyzed due to their high-dimensional…
We use computer simulations to probe the thermodynamic and dynamic properties of a glass-former that undergoes an ideal glass-transition because of the presence of randomly pinned particles. We find that even deep in the equilibrium glass…
The phase diagram of a polydisperse hard sphere system is examined by numerical minimization of a discretized form of the Ramakrishnan-Yussouff free energy functional. Crystalline and glassy local minima of the free energy are located and…
We review the inherent structure thermodynamical formalism and the formulation of an equation of state for liquids in equilibrium based on the (volume) derivatives of the statistical properties of the potential energy surface. We also show…
We propose a new method to compute the configurational entropy of glassy systems as a function of the free energy of valleys at a given temperature, in the framework of the Stillinger and Weber approach. In this method, which we call…
When the cooling rate $v$ is smaller than a certain material-dependent threshold, the glass transition temperature $T_g$ becomes to a certain degree the "material parameter" being nearly independent on the cooling rate. The common method to…
The understanding of thermodynamic glass transition has been hindered by the lack of proper models beyond mean-field theories. Here, we propose a three-dimensional lattice glass model on a simple cubic lattice that exhibits the typical…
The question of whether glass continues to relax at low temperature is of fundamental and practical interest. Here, we report a novel atomistic simulation method allowing us to directly access the long-term dynamics of glass relaxation at…
A glass is a non-equilibrium thermodynamic state whose physical properties depend on time. Glass formation from the melt, as well as the inverse process of liquid structural recovery from the glass are non-equilibrium processes. A positive…
The configurational entropy is an indispensable tool to describe super-cooled liquids near the glass transition. Its calculation requires the enumeration of the basins in the potential energy landscape and when available, it reveals a…
In this work we consider a problem related to the equilibrium statistical mechanics of spin glasses, namely the study of the Gibbs measure of the random energy model. For solving this problem, new results of independent interest on sums of…
The replica method has been used to calculate the interface free energy associated with the change from periodic to anti-periodic boundary conditions in finite-dimensional p-spin glass models in the phase which at mean-field level has…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
A central endeavor of thermodynamics is the measurement of free energy changes. Regrettably, although we can measure the free energy of a system in thermodynamic equilibrium, typically all we can say about the free energy of a…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…