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MM: Fachverband Metall- und Materialphysik

MM 56: Topical Session (Symposium MM): Big Data in Materials Science - Managing and exploiting the raw material of the 21st century

MM 56.3: Talk

Thursday, March 15, 2018, 12:30–12:45, H 0107

ab initio Phase Stability: From 0 K to Relevant Temperatures — •Moritz to Baben, Chandrahaasan Kattuputhur, and Klaus Hack — GTT-Technologies, Herzogenrath, Germany

Today, large repositories with ab initio calculation results for over a million compounds exist [1,2,3]. However, these contain only data from calculations at 0 K. Phase stability predictions on the other hand requires information on the Gibbs energy at elevated temperatures. Here, the current state of the art relies on CalPhaD (Calculation of Phase Diagrams) databases which have been derived mostly from experiments at high temperatures and contain only some thousands of compounds. In this contribution it will be discussed how ab initio phase stability data can be used at relevant temperatures -introducing the new aiMP database in FactSage [4]- and the veracity of the data is benchmarked. Systematic discrepancies between energy of formation from ab initio calculations and experiments e.g. for nitrates are discussed and the accuracy of high-throughput ab initio calculations for energy of formation of metallic systems is challenged. [1]: materialsproject.org [2]: aflowlib.org [3]: oqmd.org [4]: C.W. Bale et al., FactSage thermochemical software and databases, 2010-2016, CALPHAD 54 (2016) 35