About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
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AI/Data Informatics: Computational Model Development, Validation, and Uncertainty Quantification
|
Presentation Title |
Design of a Scalable Interatomic Potential for GST+C Device Modeling |
Author(s) |
Zachary D. Mcclure, Alejandro Strachan, Robert Appleton, David Adams |
On-Site Speaker (Planned) |
Zachary D. Mcclure |
Abstract Scope |
As the complexity of our data structures advance so too must the hardware and material structure advance to accommodate change. Optimization of GST based phase change memory (PCM) devices has been studied extensively, but many of the underlying physics of switching behavior, dopant effects on power density, and microstructural evolution of grain boundaries remain uncharacterized. Ab initio studies have successfully characterized stability of ground state and metastable structures, but are limited by time and length scales needed for switching simulations. To appropriately scale, we design a workflow to generate first principles structure information for GST and GST+C and use the trajectory and energy data as training data for a neural network interatomic potential. The speed of scaling ab intio data to neural network molecular dynamics (NNMD) allows us to bridge the gap of time and length scales to achieve ab initio level accuracy with molecular dynamics scales. |
Proceedings Inclusion? |
Planned: |
Keywords |
Phase Transformations, Machine Learning, ICME |