Related papers: Numerical method for computing the free energy of …
Controversy exists regarding the possible existence of a transition between the liquid and glassy states of water. Here we use experimental measurements of the entropy, specific heat, and enthalpy of both liquid and glassy water to…
In spin glass models one can remove minimization of free energy by some order parameter. One can consider hierarchy of order parameters. It is possible to divide energy among these parts. We can consider relaxation process in glass system…
The aging properties of a simple free-energy landscape model for the primary relaxation in supercooled liquids are investigated. The intermediate scattering function and the rotational correlation functions are calculated for the generic…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We present numerical investigations of the dynamics on the energy landscape of a realistic model of the high-temperature ceramic a-Si3B3N7. Below a critical temperature Tc = 2000 K, the system is no longer in equilibrium, and we predict…
The unifying feature of glass formers (such as polymers, supercooled liquids, colloids, granulars, spin glasses, superconductors, ...) is a sluggish dynamics at low temperatures. Indeed, their dynamics is so slow that thermal equilibrium is…
Liquids relax extremely slowly upon approaching the glass state. One explanation is that an entropy crisis, due to the rarefaction of available states, makes it increasingly arduous to reach equilibrium in that regime. Validating this…
Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…
For large but finite systems the static properties of the infinite ranged Sherrington-Kirkpatrick model are numerically investigated in the entire the glass regime. The approach is based on the modified Thouless-Anderson-Palmer equations in…
Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a…
Ageing of organic glasses to the equilibrium liquid state is studied by measuring the dielectric loss utilizing a microregulator where temperature is controlled by means of a Peltier element. Compared to conventional equipment the new…
Quantum effects in material systems are often pronounced at low energies and become insignificant at high temperatures. We find that, perhaps counterintuitively, certain quantum effects may follow the opposite route and become sharp when…
We explore the nature of glass-formation in variable spatial dimensionality ($d$) based on the generalized entropy theory, a synthesis of the Adam-Gibbs model with direct computation of the configurational entropy of polymer fluids using an…
We combine the hyper-netted chain approximation of liquid state theory with the mode-coupling theory of the glass transition to analyze the structure and dynamics of soft spheres interacting via harmonic repulsion. We determine the locus of…
A numerical framework is proposed and analyzed for computing the ground state of Bose--Einstein condensates. A gradient flow approach is developed, incorporating both a Lagrange multiplier to enforce the $L^2$ conservation and a free energy…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
It is often stated that if one is presented with a snapshot of the positions of the molecules of a glass and one of a liquid, one is unable to tell the difference. Here we argue instead that given several such snapshots taken over a…
A system is glassy when the observation time is much smaller than the equilibration time. A unifying thermodynamic picture of the glassy state is presented. Slow configurational modes are in quasi-equilibrium at an effective temperature. It…