Related papers: Numerical method for computing the free energy of …
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…
For amorphous solids, it has been intensely debated whether the traditional view on solids, in terms of the ground state and harmonic low energy excitations on top of it, such as phonons, is still valid. Recent theoretical developments of…
In undercooled liquids, the anharmonicity of the interatomic potentials causes a volume increase of the inherent structures with increasing energy content. In most glass formers, this increase is stronger than the vibrational Gr\"uneisen…
An analytically tractable model is introduced which exhibits both, a glass--like freezing transition, and a collection of double--well configurations in its zero--temperature potential energy landscape. The latter are generally believed to…
The specific heat of liquid helium confined under pressure in nanoporous material and the formation, in these conditions, of a glass phase accompanied by latent heat are known. These properties are in good agreement with a recent model…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
We consider the quantum Sherrington-Kirkpatrick (SK) spin-glass model with transverse field and provide a formula for its free energy in the thermodynamic limit, valid for all inverse temperatures $\beta>0$. To characterize the free energy,…
In order to understand the long-standing problem of the nature of glass states, we performed intensive simulations on the thermodynamic properties and potential energy surface of an ideal glass. We found that the atoms of an ideal glass…
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $\gamma$, for a system of hard spheres of diameter $\sigma$. The calculation is performed by thermodynamic integration…
We propose a computational method to measure the configurational entropy in generic polydisperse glass-formers. In particular, our method resolves issues related to the diverging mixing entropy term due to a continuous polydispersity. The…
There is a growing belief that the mode coupling theory is the proper microscopic theory for the dynamics of the undercooled liquid above a critical temperature T_c. In addition, there is some evidence that the system leaves the…
Tackling the low-temperature fate of supercooled liquids is challenging due to the immense timescales involved, which prevent equilibration and lead to the operational glass transition. Relating glassy behaviour to an underlying,…
A method was developed to calculate the free energy of 2D materials on substrates and was demonstrated by the system of graphene and {\gamma}-graphyne on copper substrate. The method works at least 3 orders faster than state-of-the-art…
Identifying heterogeneous structures in glasses --- such as localized soft spots --- and understanding structure-dynamics relations in these systems remain major scientific challenges. Here we derive an exact expression for the local…
We develop a model free energy from an expansion that basically includes graphs without loops. From this calculation, we derive the temperature dependence of the density (or specific volume), the typical time scale of the…
It has been recently shown that one can understand the Prigogine-Defay ratio at the glass transition in terms of freezing into one of the many inherent states of the undercooled liquid. In the present paper, the treatment is extended to the…
Glasses are amorphous solids whose constituent particles are caged by their neighbors and thus cannot flow. This sluggishness is often ascribed to the free energy landscape containing multiple minima (basins) separated by high barriers.…
In the free energy landscape picture of glassy systems, the slow dynamics characteristic of these systems is believed to be due to the existence of a complicated free-energy landscape with many local minima. We show here that for a…
We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…
We use computer simulations to study the thermodynamic properties of a glass former in which a fraction $c$ of the particles has been permanently frozen. By thermodynamic integration, we determine the Kauzmann, or ideal glass transition,…