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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Thermal and Mechanical Stability of Nanocrystalline Materials
Presentation Title Grain Boundary Phases and their Thermal Stability
Author(s) Timofey Frolov
On-Site Speaker (Planned) Timofey Frolov
Abstract Scope Accumulating experimental and modeling studies suggest that grain boundaries exhibit phase behavior: they can exist in multiple states or phases and display transitions in which the materials properties change in a discontinuous manner. In atomistic modeling, structure sampling algorithms can efficiently explore different grain boundary configurations at 0K yielding a rich variety of low energy configurations. In this talk we show how this rich data can be analyzed to identify distinct grain boundary phases. Application of this methodology to different material systems reveals that in addition to the ground state structure, ordered metastable grain boundary phases often exist. These competing structures may become stable at finite temperature due to entropic effects. We demonstrate how free energy calculations can be used to predict the stable grain boundary structures at finite temperatures and predict transitions between the different grain boundary phases.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


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