2025 MRS Fall Meeting & Exhibit

Symposium MT02-Statistical Mechanics-Based Computational Tools for the Study of Phase Transformation in Complex Materials

The main purpose of the symposium is to bring together a broad community of scientists whose expertise is using Statistical Mechanics based computational modeling to study phase transformations in materials that exhibit complex disordered structures. These fall into two categories:
1) Complex materials with many chemical components, like high entropy alloys (HEAs) or ZBLAN glasses, whose disordered structure comes naturally at ambient conditions; and 2) Imposed glassy transition from overdriven conditions, like those due to rapid cooling or material at the wake of a shock wave. The accommodation of deformation using phase transformation and twinning and the role of strain rate on inducing these mechanisms of accommodation of strain will also be considered. The key here is to identify computational tools that will be efficient in designing manufacturing conditions to tailor the properties of the out-coming products. Discussions that elucidate a deeper understanding of key stages of phase transitions, like the nucleation process, growth of solid phase in a liquid, and devitrification process, i.e. crystallization of a glassy material like ZBLAN, are very welcome. Contributed talks will be sorted into sections that will correspond to different computational tools aiming at different physical time and length scales, like classical molecular dynamics (MD) simulations, Monte Carlo (MC) and kinetic Monte Carlo (kMC), dynamical density functional theory (DDFT), phase field (PF), and other continuum approaches. A special hybrid session will be dedicated to multi-scale models that couple concurrently the different physical scales to capture phase transitions. Preference will be given to the studies that use artificial intelligence to facilitate these methods. Contributed talks on the gravity effect on phase transition and devitrification of glass manufacturing are welcome as well as the ones whose focus is on using atomistic tools to study structure deformation and phase transition of materials in the wake of a shock front. The symposium will conclude with general remarks.

Topics will include:

Disordered phase, crystallization from melt through rapid solidification.
Dynamical density functional theory/phase field crystal and phase field models for the material systems far from equilibrium.
Homogeneous and heterogeneous nucleation in glassy disordered media.
Fundamentals of entropy in complex materials
AI-enabled multiscale modeling for phase transformation in overdriven systems.
Atomistic models for shock-induced phase transitions.
Kinetics of interfacial structural transformation in overdriven systems.
Devitrification of glasses. Gravity effect on the manufacturing of ZBLAN glasses.
Deformation induced phase transformation with emphasis on the effect of deformation rate on deformation mechanisms: multi-scale modelling

Invited Speakers:

Tapio Ala-Nissila (Aalto University, Finland)
Paulo Branicio (University of South California, USA)
Avinash Dongare (University of Connecticut, USA)
Heike Ebendorff-Heidepriem (The University of Adelaide, Australia)
Alphonse Finel (Universite Paris-Saclay, ONERA, CNRS, Laboratoire d'Etudes des Microstructures, France)
Zhi-Feng Huang (Wayne State University, USA)
Abigail Hunter (Los Alamos National Laboratory, USA)
Jaime Marian (University of California, Los Angeles, USA)
NIkolas Provatas (McGill University, Canada)
Babak Sadigh (Lawrence Livermore National Laboratory, USA)
Mohadeseh Taheri-Mousavi (Carnegie Mellon University, USA)
Katsuyo Thornton (University of Michigan, USA)
Damien Tourret (Institutos Madrileño de Estudios Avanzados, Spain)
Peter Voorhees (Northwestern University, USA)
Akinori Yamanaka (Tokyo University of Agriculture and Technology, Japan)
Leonid Zhigilei (University of Virginia, USA)