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Meeting MS&T21: Materials Science & Technology
Symposium ACerS Robert B. Sosman Award Symposium: Bridging the Gap between Atomistic and Continuum Approaches to Interface Science
Presentation Title Surface Segregation in Multicomponent High Entropy Alloys: A Comparison between Atomistic Simulations and a Simple Analytical Model
Author(s) Paul P. Wynblatt, Dominique Chatain
On-Site Speaker (Planned) Paul P. Wynblatt
Abstract Scope We have recently published the results of atomistic simulations of grain boundary segregation in the Cantor alloy: Co20Ni20Cr20Fe20Mn20, using the LAMMPS software in conjunction with Modified Embedded Atom Method (MEAM) potentials. Those previous simulations required significant computation resources (typical simulations made use of ~100 parallel processors for about 2 to 3 hours), whereas a typical computation using our analytical model takes less than 1 minute on a laptop. Here, we compare the results obtained on surface segregation by computer simulations, in several of the binary systems that underlie the Cantor alloy, with the results of a simple nearest neighbor bond model. For maximum consistency of the comparison, the thermodynamic parameters required for the simple model have been estimated with the MEAM potentials used in the atomistic modeling. With these parameters, total adsorption is correctly estimated, although adsorbate distribution can be somewhat different, due to the different range of interactions.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Atomic Structure of Two Phases of a Cu Tilt Grain Boundary Resolved by Scanning Transmission Electron Microscopy
Charged Interfaces: Equilibrium, Phase Transitions, and Microstructural Evolution
Combining Atomistic and Continuum Approaches Towards Understanding Interfaces
Combining Atomistic to Thermodynamic Modeling with Machine Learning and Advanced Microscopy to Understand General Grain Boundaries and Interfaces
Disconnections, Faceting, Solutes and Their Impact on Grain Boundary Migration in Ceramics
FCC Films on c-sapphire: Why Do Single Elements and High Entropy Alloys Adopt the Same Orientation Relationships?
Formation/Migration of Faceted Boundaries and Grain Growth Behavior in Ni
Grain Boundaries in the Wild
Mechanistic Insights into the Effect of Heating Rate on Sintering and Sintering Stress Evolution
Microstructure Evolution in Thin Film Yttria-doped Barium Zirconate
Stress-Induced Interface Instability in Battery Electrode Materials
Stressing Surfaces and Interfaces to Change Microstructure
Surface Segregation in Multicomponent High Entropy Alloys: A Comparison between Atomistic Simulations and a Simple Analytical Model
Tracing Impurities at Surfaces and Interfaces of Renewable Energy Materials

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