| AVS 60th International Symposium and Exhibition | |
| Accelerating Materials Discovery for Global Competitiveness Focus Topic | Wednesday Sessions |
| Session MG+EM+MI+MS-WeM |
| Session: | Materials Discovery and Optimization through Iterative Approaches |
| Presenter: | J.J. de Pablo, University of Chicago |
| Authors: | J.J. de Pablo, University of Chicago L. Yu, University of Wisconsin-Madison M.D. Ediger, University of Wisconsin-Madison |
| Correspondent: | Click to Email |
There is considerable interest in identifying structure-property relations in glasses. Structural studies of glassy materials have benefited from insights provided by molecular simulations of model glass forming liquids. In particular, simulations have provided support for the existence of dynamic and mechanical heterogeneity at the level of small groups of molecules or particles. In general, however, the cooling rates employed in simulations have been many orders of magnitude faster than in experiments, thereby adding some level of ambiguity to direct comparisons between theory and experiment. Recently, experiments have shown that glasses of organic molecules having unusually large thermal and kinetic stability can be prepared by a vapor deposition process. Such glasses exhibit higher onset temperatures, higher densities, and higher mechanical constants than those of ordinary glasses. In particular, vapor-deposited glasses have been shown to exhibit relaxation times that are many orders of magnitude longer than those of ordinary glasses. Inspired by such experiments, we have devised a strategy that allows one to prepare highly stable glassy materials, in silico, having thermal and kinetic characteristics that are superior to those obtained by gradual cooling of liquid samples. In this presentation, we will describe current experimental efforts to produce and characterize stable glasses, along with an overview of available theoretical and computational strategies aimed at understanding their properties. Emphasis will be placed on recent attempts to identify the structural origins behind the extraordinary stability of vapor deposited glasses, with the goal of providing new insights for design of stable amorphous materials deep in the potential energy landscape.