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Meeting MS&T23: Materials Science & Technology
Symposium Computation Assisted Materials Development for Improved Corrosion Resistance
Organizer(s) Rishi Pillai, Oak Ridge National Laboratory
Brian Gleeson, University of Pittsburgh
Scope This symposium will showcase the latest developments in computational assisted design of materials for improved corrosion resistance. Computational modeling studies are sought that (a) provide insights into the mechanisms of corrosion, (b) allow for advanced prediction of corrosion induced degradation, and (c) provide the basis for the development of corrosion resistant materials. Predictive modeling of both aqueous and high temperature corrosion is challenging due to the complexity of the underlying mechanisms, their dependence on scale morphology, alloy microstructure, surface preparation, and lack of thermodynamic-kinetic data. Advances in computing power have provided the impetus for application of modeling methods that utilize one or more approaches such as machine learning, molecular dynamics, density functional theory and phase field to develop new materials and to better understand materials factors that confer or control corrosion resistance.

The symposium encourages, but is not limited to, the following areas of interest:

1. Modeling and simulation of aqueous and/or high temperature corrosion processes

2. Modeling of microstructural evolution (oxide scale morphology, alloy microstructure)

3. Modeling and simulation of oxide scale cracking and spallation

4. Multiscale/multiphysics modeling strategies to predict influence of alloy composition and exposure conditions on high temperature oxidation behavior

5. Machine learning and/or ICME for design of corrosion resistant materials

5. Predictive modelling of materials degradation and lifetime in corrosive environments

Abstracts Due 05/08/2023

A Phase Field Model to Simulate Crack Initiation from Pitting Site in Isotropic and Anisotropic Elastoplastic Material
Atomic Origin of CO2-promoted Oxidation Dynamics of Chromia-forming Alloys
Classical Molecular Dynamics Simulation of Electrochemical Oxidation and Dissolution of Platinum Alloy Nanoparticles
Dissolution of Metal Nanoparticles in Solution: Atomic-scale Computational Investigation
Fundamental Design of Alloys Resistant to H-embrittlement: Simulation Insights on Nanoscale H-defects Interactions
Investigate the Interfacial Behavior between Molten Fluoride Salt and Ni-Cr Alloy with ReaxFF Molecular Dynamics
Modeling Changes in Scale Formation on Copper-nickel Alloys in Response to Environment Changes
Nanoporous High Entropy Alloys: A New Class of Materials with Remarkable Mechanical and Corrosion Properties
On the Effects of Texture and Grain Morphology on Hydrogen Transport Towards Notch Tips
Phase-field Modeling of Internal Oxidation in High-temperature Ni-Cr Alloys
Phase Field Modeling of Molten Salt Dealloying Corrosion of NiCr Alloys

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