|About this Abstract
||2010 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Grain Boundary and Interfacial Energy Database for Fe in a Suitable Form for Simulation of Microstructure Evolution
||Hyun-Kyu Kim, Seong Gyoon Kim, Byeong-Joo Lee
|On-Site Speaker (Planned)
Meso-scale simulations such as Phase Field or Monte Carlo are widely used for prediction of microstructure evolution in polycrystalline materials. Since the results are highly sensitive to the grain boundary or interfacial energy given as input data, realistic values of misorientation and energy (especially their misorientation dependency) for grain boundaries or interfaces are necessary for realistic simulations. In the present work, a method how to identify a grain boundary (or interface) between two arbitrarily oriented grains and how to arrange all possible grain boundaries (or interfaces) to construct a grain boundary property database will be proposed. α/α, γ/γ grain boundary and α/γ interfacial energy databases for Fe obtained using a molecular statics calculation will also be presented. Then it will be shown that the constructed grain boundary (or interface) property database can be successfully implemented in meso-scale simulation codes for prediction of microstructure evolution based on realistic grain orientations.
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