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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title L-10: PyMob: Software for Automated Assessment of Atomic Mobilities
Author(s) Katrin Abrahams, Irina Roslyakova, Ingo Steinbach
On-Site Speaker (Planned) Katrin Abrahams
Abstract Scope Atomic mobilities are essential requisites to perform realistic diffusion simulations. Their composition and temperature dependence can be stored in CALPHAD type databases. Until now assessments of atomic mobilities for new systems or reassessments of already existing systems are done manually and therefore they are time consuming and subject to the “human factor”. In this talk a new software approach to automate atomic mobility assessments will be presented. One key aspect is the automated weighting of input data using outlier detection where the data are weighted against each other without further information about the data, e.g. experimental methods. Furthermore, automatic parameter selection is used for higher order systems and uncertainty propagation to determine the uncertainty of the assessed data.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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L-1 (Digital): Machine Learning and Computer Vision on Classification of Carbon Nanotube and Nanofiber Structures for TEM Dataset
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