相关论文: Thermodynamics of glasses: a first principle compu…

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…

This paper gives an introduction and brief overview of some of our recent work on the equilibrium thermodynamics of glasses. We have focused onto first principle computations in simple fragile glasses, starting from the two body interatomic…

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…

Glasses are solid materials whose constituent atoms are arranged in a disordered manner. The transition from a liquid to a glass remains one of the most poorly understood phenomena in condensed matter physics, and still no fully microscopic…

In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…

Thermodynamics and kinetics are thought to be linked in glass transitions. The quantitative predictions of -relaxation activation barriers provided by the theory of glasses based on random first order transitions are compared with…

Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…

We compute the shear modulus of structural glasses from a first principle approach based on the cloned liquid theory. We find that the intra-state shear-modulus, which corresponds to the plateau modulus measured in linear visco-elastic…

I develop simple thermodynamic relations for a collection of noninteracting classical particles confined in a harmonic trap. The volume of such a trap is not a good thermodynamic variable, so conventional expressions of the first law of…

In this note I present a simplified version of the recent computation (Mezard and Parisi 1998, 1999) of the properties of glasses in the low temperature phase in the framework of the replica theory, using an extension of the tools used in…

Glass is an under-cooled liquid that very slowly relaxes towards the equilibrium crystalline state. Its energy balance is ill understood, since it is widely believed that the glassy state cannot be described thermodynamically. However, the…

Microcanonical equations for several thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the nonextensive Tsallis entropy functional. Two possible definitions of temperature, the usual one and…

We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…

The recent development of the calculation of specific heat ($C$) of liquids and glasses by first-principles molecular dynamics (MD) simulations is reviewed. Liquid and glass states have common properties in that there is no periodicity and…

We review the approach to glasses based on the replica formalism. The replica approach presented here is a first principle's approach which aims at deriving the main glass properties from the microscopic Hamiltonian. In contrast to the old…

We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…

In the general case of a many-body Hamiltonian system, described by an autonomous Hamiltonian $H$, and with $K\geq 0$ independent conserved quantities, we derive the microcanonical thermodynamics. By a simple approach, based on the…

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…

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 consider the effect of droplet excitations in the random first order transition theory of glasses on the configurational entropy. The contribution of these excitations is estimated both at and above the ideal glass transition…