Related papers: A Multiscale Approach to Structural Relaxation and…
We theoretically investigate structural relaxation and activated diffusion of glass-forming liquids at different pressures using both the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory and molecular dynamics (MD)…
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular…
Dynamic and structural heterogeneities play an important role in glass transition phenomena and in the formation of amorphous structures. Since structure and dynamics are mutually related, it is expected that there exists some relation…
The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…
Metallic glasses exhibit fast mechanical relaxations at temperatures well below the glass transition, one of which shows little variation with temperature known as nearly constant loss (NCL). Despite the important implications of this…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
Understanding and predicting the glassy dynamics of polymers remain fundamental challenges in soft matter physics. While the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory has been successful in describing relaxation…
The problems of the intermediate-range atomic structure of glasses and of the mechanism for the glass transition are approached from the low-temperature end in terms of a scenario for the atomic organization that justifies the use of an…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
Glasses derive their functional properties from complex relaxation dynamics that remain enigmatic under extreme conditions. While the temperature dependence of these relaxation processes is well-established, their behavior under…
In stark contrast with the conventional understanding of the glass transition, where the transition from glass to liquid appears as a dynamic process where atoms/molecules cooperatively relax into the equilibrium phase, we experimentally…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
Glass-forming liquids have only a modest tendency to crystallize and hence their dynamics can be studied even below the melting temperature. The relaxation dynamics of most of these liquids shows at a temperature $T_c$, somewhat above the…
Cycling of a metallic glass between ambient and cryogenic temperatures can induce higher-energy states characteristic of glass formation on faster cooling. This rejuvenation, unexpected because it occurs at small macroscopic strains and…
Using two extremely different models of glass formers in two and three dimensions we demonstrate how to encode the subtle changes in the geometric rearrangement of particles during the scenario of the glass transition. We construct a…
We theoretically investigate the temperature dependence of the reversible structural relaxation time and diffusion constant of metallic glasses under pressure. The compression not only changes the glassy dynamics, but also generates a…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
Despite the use of glasses for thousands of years, the nature of the glass transition is still mysterious. On approaching the glass transition, the growth of dynamic heterogeneity has long been thought to play a key role in explaining the…