C. Electro-Chemo-Mechanics of Materials: Corrosion, Nanomechanics and Catalysis

Symposium organizers

Bilge Yildiz (Massachusetts Institute of Technology), Erik Sapper (Boeing Research & Technology), Ivan Cole (CSIRO, Melbourne, Australia), Izabela Szlufarska (University of Wisconsin, Madison)

Symposium description

The increasing availability of high performance computational resources in the form of hardware, software, codes, forcefields, and interatomic potentials has spurred many researchers to apply these tools to corrosion, fracture, friction, adhesion and (electro-) catalysis, representing a spectrum of electro-chemo-mechanical processes. The coupling of chemistry, electrochemistry and mechanics underlies material behavior in many applications ranging from infrastructure to energy conversion. For example, chemical reactions can alter interfacial and surface stress, which then affect nanomechanical processes in structural load-bearing materials and lead to stress-corrosion cracking. On the other hand, mechanical stress can be used to alter the energy landscape of the electrochemical reactions and tune reaction kinetics in catalysts and electrochemical energy conversion devices.

Describing electro-chemo-mechanical behavior requires multiscale simulation methods which dynamically couple the macroscopic stress fields with the chemical or electrochemical reactions at the electronic and atomic scale, and to reproduce evolution of microstructure and properties observed in macroscopic experiments. At the smallest length scales, quantum mechanics investigations can probe the local electronic structure of materials and molecules at active sites, while macroscale simulations, for example, are coupling ocean current patterns to coastal aerosolized chloride concentration and subsequent location- and season-dependent corrosion rate. Connecting these disparate length and times scales, as well as the regions in between the extremes, is the goal of current multiscale modeling efforts.

This MMM2014 symposium will solicit speakers and papers regarding the various components needed to construct multiscale models for coupling of the mechanics to the chemistry or electrochemistry in materials, and aims to coordinate developments in traditionally separate communities which deal with fundamentally the same type of electro-chemo-mechanical phenomena.

Topics to be considered in the symposium include:

• Method and examples of developing multiscale approaches
• Stress corrosion cracking of metals and ceramics
• Stress-driven surface reactions and defect diffusion on catalysts, fuel cell electrodes and membranes
• Chemo-mechanical effects in adhesion, friction and wear
• Chemical expansion and fracture of battery, fuel cell, membrane and sensor materials
• Practical and industrial uses of multiscale modeling frameworks
• Electronic, atomic, mesoscale and continuum level studies of species transport and interfacial reactions
• Electrochemical response prediction
• Atoms-to-grains modeling of corrosion processes on industrially-relevant metal alloy surfaces
• Modeling of the metal oxidation process
• Corrosion modeling using cellular automata
• Corrosion modeling using reactive forcefield molecular dynamics
• Modeling of the electrochemical double layer
• Theoretical surface science perspectives on corrosion and electrocatalysis

Abstract acceptance notifications will be sent to the submitting authors by the end of April 2014. At the discretion of the symposium organizers, a small number of contributed abstracts may be elevated to the invited status.

Confirmed Invited Speakers

• Kerry Allahar (Boise State University, USA)
• Santanu Chaudhuri (University of Illinois at Urbana-Champain, USA)
• William Curtin (Ecole Polytechnique Federale de Lausanne)
• Peter Gumbush (Karlsruhe Institute of Technology)
• Digby Macdonald (University of California at Berkeley, USA)
• Dane Morgan (University of Wisconsin, USA)
• Priya Vashishta (University of Southern California, USA)
• Gary Was, University of Michigam, USA)