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About this Abstract
Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Algorithms Development in Materials Science and Engineering
Presentation Title A Multiple Time Scale Methodology for Predictive Simulation of Finite-Temperature Materials Processes
Author(s) Nicholas Taormina, Jiaqi Sun, Youping Chen
On-Site Speaker (Planned) Nicholas Taormina
Abstract Scope This talk presents a recent theoretical formulation that extends the concurrent atomistic-continuum (CAC) method for simulating finite-temperature materials processes. The formulation captures both instantaneous atomic dynamics and time-averaged behavior within a unified framework, implemented via the finite element method with a multiple time-scale approach. With significantly reduced degrees of freedom, CAC simulations accurately reproduce atomically resolved molecular dynamics results for phonon density of states, velocity distributions, and equilibrium temperature fields. Furthermore, the CAC method with the multi-time scale approach successfully predicts the density, type, and structure of dislocations formed during heteroepitaxy. This work also demonstrates the need for a mesoscale methodology for heteroepitaxial simulation, highlighting the unique advantages of the CAC method in reproducing highly non-equilibrium processes such as crystallization and defect formation in epitaxy.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Computational Materials Science & Engineering,

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