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About this Symposium
Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization
Sponsorship TMS Materials Processing and Manufacturing Division
TMS: Computational Materials Science and Engineering Committee
Organizer(s) Richard G. Hennig, University of Florida
Houlong L. Zhuang, Arizona State University
Arunima K. Singh, Lawrence Berkeley National Laboratory
Eric R. Homer, Brigham Young University
Francesca M Tavazza, National Institute of Standards and Technology
Scope Advances in theoretical understanding, algorithms, and computational power are enabling computational tools to play an increasing role in materials discovery, development, and optimization. Recently developed data mining techniques, genetic algorithms, machine learning approaches, and predictive empirical potentials enable the “virtual synthesis” of novel materials, with their properties being predicted on a computer before ever being synthesized in a laboratory. This symposium will cover recent methodological developments and applications at the frontier of computational materials science and materials informatics, ranging from quantum-level prediction to macro-scale property optimization. The goal is to cover basic research topics in an interdisciplinary approach, which connects theory and experiment, with a view towards materials applications. Of particular interest is computational and theoretical work that features a strong connection to experiment.

- Optimization algorithm to search the structure-composition design space
- Materials informatics approaches such as data mining, genetic algorithms, cluster expansions, and machine-learning for structures, properties, and processing
- Innovations that improve accuracy and efficiency of computational materials design
- Methods and applications for electrochemical interfaces
Computational discovery and design of novel materials, such as 2D materials and materials for energy technologies

6 Planned sessions:
- Materials informatics methods
- Computational methods for materials discovery, characterization, and optimization
- 2D materials and Materials Epitaxy
- Materials Surfaces, Interfaces, and Electrochemistry
- Materials for energy technologies
- Materials for electronic device applications and energy technologies
Abstracts Due 07/16/2017
Proceedings Plan Undecided
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