MRS Meetings and Events

 

DS01.05.09 2022 MRS Fall Meeting

Impact of Materials Property Uncertainty on the Thermodynamic Models of Materials and Reaction Chemistry

When and Where

Nov 29, 2022
8:00pm - 10:00pm

Hynes, Level 1, Hall A

Presenter

Co-Author(s)

Joshua Gabriel1,Noah Paulson1,Angel Yanguas-Gil1

Argonne National Laboratory1

Abstract

Joshua Gabriel1,Noah Paulson1,Angel Yanguas-Gil1

Argonne National Laboratory1
Materials property data is used in the design of engineering components and in the simulation of reactions for process engineering predictions. In this work we present the impact of uncertainty in the fundamental material properties of heat capacity, enthalpy, and Gibbs free energy on two important tools for materials and process design: phase diagrams for alloys and reaction simulators predicting the equilibrium product distributions of reactions. Specifically, we present applications of Bayesian inference and automated weighting of datasets to quantify uncertainty for materials property models in aluminum, the Cu-Mg phase diagram, and the equilibrium product distribution of precursor gas mixtures relevant for silicon carbide synthesis. In thermodynamic models of aluminum [1], we show the importance of selecting computational datasets compatible with experimental datasets in obtaining a thermodynamic property model. In the Cu-Mg phase diagram, we show that the inclusion of unary data for Cu and/or Mg, as part of uncertainty quantification efforts, increases the uncertainty around invariant points in the phase diagrams by 5%. We also present a cost-effective path forward utilizing uncertainty propagation and compare it with the co-optimization of unary and binary data. Finally, we show how the Bayesian automated weighting approach resolves unphysical discontinuities not associated with phase transitions in the context of silicon carbide synthesis in addition to showing the uncertainty in product distributions.<br/>[1] J. J. Gabriel, N. H. Paulson, T. C. Duong, C. A. Becker, F. Tavazza, U. R. Kattner, and M. Stan, <i>Materialia 20, (2021) 101216</i>

Keywords

Al | chemical vapor deposition (CVD) (deposition) | thermodynamics

Symposium Organizers

Wenhao Sun, University of Michigan
Alexandra Khvan, National Research Technological University
Alexandra Navrotsky, Arizona State University
Richard Otis, NASA Jet Propulsion Laboratory

Publishing Alliance

MRS publishes with Springer Nature