April 22 - 26, 2024
Seattle, Washington
May 7 - 9, 2024 (Virtual)

Event Supporters

2024 MRS Spring Meeting
MT01.09.20

Developing and Optimizing an Ultra-Fast Force Field (UF3) for Modeling The Crystallization of Amorphous Silicon Nitride

When and Where

Apr 25, 2024
5:00pm - 7:00pm
Flex Hall C, Level 2, Summit

Presenter(s)

Co-Author(s)

Jason Gibson1,Tesia Janicki2,Ajinkya Hire1,Christopher Bishop2,J. Matthew Lane2,Richard Hennig1

University of Florida1,Sandia National Laboratories2

Abstract

Jason Gibson1,Tesia Janicki2,Ajinkya Hire1,Christopher Bishop2,J. Matthew Lane2,Richard Hennig1

University of Florida1,Sandia National Laboratories2
Crystallization of amorphous silicon nitride, as observed experimentally, can alter material properties in microelectronics process conditions as a layer-stacked component. Understanding the crystallization mechanism mandates a multi-scale approach in which quantum simulations inform atomistic simulations, which further inform continuum scale simulations and subsequently, experimental work. This talk will detail the progress and challenges faced in developing an Ultra-Fast Force Field (UF3) specifically designed to bridge quantum and atomistic simulations for the Si-N material system. The UF3 integrates effective many-body potentials within a cubic B-spline framework with regularized linear regression, creating a fast and interpretable machine-learned potential (MLP).<b> </b>First, we will cover the nuanced requirements of the MLP's training data: it needs to be diverse enough to avoid overfitting to Si3N4 stoichiometry, while maintaining enough specificity to prevent unneeded generalizations across the entire Si-N compositional range. Following this, we leverage the interpretability of UF3's 2/3-body terms to understand the MLP's behavior and identify areas for improvement. The presentation will conclude by detailing the simulation results that were used to validate the MLP and an analysis of the simulated crystallization results of the final MLP.<br/><br/>Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA-0003525.

Symposium Organizers

Raymundo Arroyave, Texas A&M Univ
Elif Ertekin, University of Illinois at Urbana-Champaign
Rodrigo Freitas, Massachusetts Institute of Technology
Aditi Krishnapriyan, UC Berkeley

Session Chairs

Chris Bartel
Rodrigo Freitas
Sara Kadkhodaei
Wenhao Sun

In this Session