Anthony Phan

Nature of dynamic gradients, glass formation, and collective effects in ultrathin freestanding films

Proceedings of the National Academy of Sciences · 2021-07-29 · 53 citations

Molecular, polymeric, colloidal, and other classes of liquids can exhibit very large, spatially heterogeneous alterations of their dynamics and glass transition temperature when confined to nanoscale domains. Considerable progress has been made in understanding the related problem of near-interface relaxation and diffusion in thick films. However, the origin of "nanoconfinement effects" on the glassy dynamics of thin films, where gradients from different interfaces interact and genuine collectiv…

Theory of Pressure-Induced Rejuvenation and Strain Hardening in Metallic Glasses

Physical Review Letters · 2021-01-12 · 52 citations

We theoretically investigate high-pressure effects on the atomic dynamics of metallic glasses. The theory predicts compression-induced rejuvenation and the resulting strain hardening that have been recently observed in metallic glasses. Structural relaxation under pressure is mainly governed by local cage dynamics. The external pressure restricts the dynamical constraints and slows down the atomic mobility. In addition, the compression induces a rejuvenated metastable state (local minimum) at a…

Theoretical investigation into melt and shock behaviors of tantalum under extremes

Physica B Condensed Matter · 2025-09-09 · 1 citations

A Multiscale Approach to Structural Relaxation and Diffusion in Metallic Glasses

ArXiv.org · 2025-02-06 · 1 citations

Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and structural relaxation in CoCrNi, Zr46Cu46Al8, Zr50Cu40Al10, and Zr64.13Cu15.75Ni10.12Al10 metallic glasses. Molecular dynamics (MD) simulation is employed to analyze the radial distribution function at different temperatures and accurately determine the glass tr…

Multiscale Prediction of Polymer Relaxation Dynamics via Computational and Data-Driven Methods

ArXiv.org · 2026-01-19

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 systems. The glass transition temperatures (Tg) of four representative polymers are estimated using simulations and machine learning model trained on experimental datasets. These predicted Tg values are used as inputs to the ECNLE theory to compute the temperatu…