About this Abstract |
Meeting |
MS&T22: Materials Science & Technology
|
Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
|
Presentation Title |
Computational Modeling of Surface Segregation Dynamics in Cu-Au Alloys |
Author(s) |
Guofeng Wang, Siming Zhang |
On-Site Speaker (Planned) |
Guofeng Wang |
Abstract Scope |
Surface segregation in multicomponent materials results in a surface layer with its own set of composition and structure different from the bulk ones, which serves as an important model system to advance understanding of interface dynamics in nanoscale systems for future materials design. In this study, we applied the computational methods to predict the surface segregation profiles in Cu-Au alloys. For Cu80Au20 solid solution, our computation reveals that it is energetically favorable for Au segregation to the surface and form a sequence of ordered Cu-Au phases, and surface step can lead to the formation of antiphase boundary in subsurface region if the terrace width is larger than 3 nm. For Cu3Au L12 ordered (100) surface, we predict that is the Au surface segregation is attributed to Au anti-site migration, rather than direct exchange of Au atom at bulk with Cu atom at the outermost surface. |