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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Computational Design of Materials
Presentation Title Reduced Order Modelling and Smart Regression Sampling of Energy Landscapes
Author(s) Ruben Villarreal
On-Site Speaker (Planned) Ruben Villarreal
Abstract Scope The phase transitions of highly correlated systems often involve a complex interplay of electronic and structural dynamics. Density functional theory is expediently becoming an integral part of collaborative research where experimental efforts are either too expensive, need qualitative confirmation, or are near impossible to undertake. Current efforts to reduce the exploratory expense of these calculations builds on a framework to reduce computational cost via smart regression sampling and energy landscape exploration with iterative doping schemes. For this we have looked at employing regression techniques and on-the-fly sampling of the search space to converge minimum energy paths of a phase transition. Energetics at the ground state are sufficiently smooth and well suited for Gaussian regression reduced order modeling. This methodology is currently applied to the general study of hysteresis in first order phase transitions of stoichiometric oxides and lends itself to further development as a framework tool in practical collaborative research.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

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Application of Computational Thermodynamics in Yittria Stablized Zirconia System
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Computational Design of Metastable Austenite in the Advanced Transformation Induced Plasticity Steels
Computational Microstructure Characterization and Reconstruction for Multi-scale Analysis of Multi-phase AHSS
Computational Thermodynamic and Machine Learning Approach to Accelerate the Design of High-temperature Alloys
Computational Thermodynamics Aided Design of Co-based γ'-strengthened Superalloys
Coupling Void Coalescence Criteria in Finite Element Models: Application to Tensile Test
Design of a New Multi-element Beta Titanium Alloy Based on D-electron Method
Diffusion Couple Experiments to Support the Development of a Diffusion Mobility Database for the Co-Al-W-Ni-Cr-Ta System
Effect of Stability of Critical Phases in Nickel-based Superalloys: Combined Machine Learning and CALPHAD Approach
ICME-Based Computational Materials Genomic Design
Investigation of Order-disorder Transition in Multi-principal-element Alloys
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Prediction of the Abrasive Wear Behaviour of Heat Treated Aluminium-clay Composites.
Quantitative Defect Chemistry Analysis of (La1-xCax)yFeO3δ Perovskite
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