| About this Abstract |
| Meeting |
Materials Science & Technology 2011
|
| Symposium
|
Interfaces, Grain Boundaries and Surfaces from Atomistic and Macroscopic Approaches -- Fundamental and Engineering Issues
|
| Presentation Title |
Computed Grain Boundary Energies: Trends among Elements and Comparisons to Experiment |
| Author(s) |
Stephen M. Foiles, Elizabeth Holm, Gregory Rohrer, Anthony Rollett, Jia Li, David Olmsted |
| On-Site Speaker (Planned) |
Stephen M. Foiles |
| Abstract Scope |
An extensive computational survey of grain boundary energy based on molecular statics simulations has been performed for a variety of face-centered-cubic metals. This survey covers 388 distinct grain boundaries and involves extensive optimization of the structure of each boundary. The energies computed for boundaries in different elements but with the same macroscopic geometry generally scale between the elements indicating that relative energies are largely independent of the element. The energy scaling between elements appears to be related to the variation of shear moduli. The computed energies are also compared for selected elements with experimental results for relative grain boundary energies and experimentally determined grain boundary character distributions. It is found that there is good correspondence between computed and experimental relative energies for those boundaries for which there is a large experimental sampling. |
| Proceedings Inclusion? |
Definite: A CD-only volume |