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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Direct Consideration of Vacancies in CALPHAD Modelling of Zirconium Carbide
Author(s) Theresa Davey, Ying Chen
On-Site Speaker (Planned) Theresa Davey
Abstract Scope Zirconium carbide is of interest in nuclear and aerospace industries due to its extremely high melting point. Its properties are strongly affected by significant structural vacancies. Conventional CALPHAD-type phase diagram models do not directly consider such defects, and the widely-used C-Zr phase diagram [1] has been shown to be intrinsically incompatible with our physical understanding of structural point defects [2]. This work uses state-of-the-art first-principles calculations of defect-related properties [3,4] to inform development of specific Gibbs energy models for cases where many structural point defects are present. Incorporating such information directly into the thermodynamic database produces a more physically consistent description and may allow further predictive ability. [1] A Fernández Guillermet. Journal of Alloys and Compounds, 217:69–89, 1995. [2] T Davey. PhD thesis (Imperial College London), 2017. [3] AI Duff, et al.; Physical Review B, 91(21):214311, 2015. [4] TA Mellan, et al., Physical Review B, 98(17):174116, 2018.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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Advances in a Phase Field Dislocation Dynamics Model to Account for Various Gamma-surfaces of Hexagonal Close Packed Crystallography
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An Active Learning Approach for the Generation of Force Fields from DFT Calculations
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Applying Machine Learning to Identifying Packing Defects in Amorphous Materials
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Functional Uncertainty Propagation with Bayesian Ensembles in Molecular Dynamics
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