| About this Abstract |
| Meeting |
2010 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Diffusion in Alloys and Intercalation Compounds from First Principles |
| Author(s) |
Anton Van der Ven |
| On-Site Speaker (Planned) |
Anton Van der Ven |
| Abstract Scope |
Diffusion in substitutional alloys and solids containing high concentrations of mobile interstitial elements is a complex kinetic process that depends on the nature of intrinsic defects, the energetically most favorable hop mechanisms and the degree of short and long-range order among the constituents of the solid. In this talk, I will describe how these factors can be rigorously accounted for in a first-principles prediction of diffusion coefficients in non-dilute alloys. The approach relies on the evaluation of Kubo-Green expressions, which provide the link between macroscopic diffusion coefficients and atomic trajectories sampled in kinetic Monte Carlo simulations. A first-principles description of the thermodynamics of short and long-range order in multi-component solids is achieved with the cluster expansion formalism. I will describe recent work on the prediction of diffusion coefficients in intermetallic compounds and Li ion battery electrode materials. |
| Proceedings Inclusion? |
Definite: A CD-only volume |