|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||PyMob: Software for Automated Assessment of Atomic Mobilities
||Katrin Abrahams, Irina Roslyakova, Ingo Steinbach
|On-Site Speaker (Planned)
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.
||Planned: Supplemental Proceedings volume