6533b860fe1ef96bd12c37ab

RESEARCH PRODUCT

Computer simulation of models for the structural glass transition

J. BaschnagelK. OkunWolfgang PaulWalter KobKurt BinderM. WolfgardtKatharina Vollmayr

subject

PhysicsMolecular dynamicsSlow coolingPhase (matter)Monte Carlo methodEnthalpyExtrapolationThermodynamicsLimit (mathematics)Statistical physicsGlass transitionCondensed Matter::Disordered Systems and Neural Networks

description

In order to test theoretical concepts on the glass transition, we investigate several models of glassy materials by means of Monte Carlo (MC) and Molecular Dynamics (MD) computer simulations. It is shown that also simplified models exhibit a glass transition which is in qualitative agreement with experiment and that thus such models are useful to study this phenomenon. However, the glass transition temperture as well as the structural properties of the frozen-in glassy phase depend strongly on the cooling history, and the extrapolation to the limit of infinitely slow cooling velocity is nontrivial, which makes the identification of the (possible) underlying equilibrium transition very difficult. In addition we demonstrate that microscopic properties are much stronger cooling rate dependent than macroscopic properties like the enthalpy or the density.

yearjournalcountryeditionlanguage
2008-04-07
https://doi.org/10.1007/bfb0104815