About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
|
| Presentation Title |
Using Interface Layer Quantities to Compute Unambiguous Thermodynamic Quantities From Atomic Data Sets |
| Author(s) |
W Craig Carter, Catherine M Bishop |
| On-Site Speaker (Planned) |
W Craig Carter |
| Abstract Scope |
Quantities such as the interfacial segregation coefficient have been extracted from atomic positions derived from atomic probe microscopy and atomic simulations, for example. Interface quantities are always excess thermodynamic quantities and have been treated by Gibbs and by Cahn. These thermodynamic treatments commence by specifying an arbitrary volume of material that encloses the interface and then proceed to derive unambiguous quantities that could be measured experimentally. Treatments of atomic data mirror this approach. In the thermodynamic treatments, the reference system for calculation of the excesses is completely specified by the specific choice of the interface’s linearly independent variables. Gibbs chose to eliminate the excess volume; this was generalized by Cahn by symbolically delaying the choice for the reduced set with his “layer quantities”. The layer quantities provide a recipe for extracting quantities that are appropriate for thermodynamic relationships, i.e. the adsorption isotherm, from atomic data. We discuss this procedure. |