Multiscale simulations of alloy phase stability
- Marius
- Michael I.
- Steven M.
- Shao-Ping
- Douglas B.
First principles, atomic scale and continuum level models are combined to predict thermodynamic properties of alloys and stability of phases. Many-body interactions, as well as vacancies, defects, and non-stoichiometry are included in the modeling process and the structural stability of hypothetical phases is evaluated. The resulted thermodynamic functions and phase diagrams are integrated in a casting simulation computer program. The process of relating microscopic modeling results to the macroscopic heat transfer and phase equilibrium calculations is detailed to emphasize the self-consistency of the approach and to identify the potential sources of errors. The sequence: data acquisition, modeling, prediction experimental validation, is illustrated for several recent results in actinide based alloys.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 976324
- Report Number(s):
- LA-UR-02-5517; TRN: US201018%%1146
- Resource Relation:
- Conference: Submitted to: Conference on computational physics 2002, San Diego, California August 25-28, 2002
- Country of Publication:
- United States
- Language:
- English
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