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From ab initio to CalPhaD databases for new materials and processing solutions

Mittwoch (27.09.2017)
15:00 - 15:30 Uhr Gartensaal
Bestandteil von:

In the framework of the Materials Genome Initiative in the USA several databases with results from many hundred thousands of ab initio calculations have been made publicly available. These databases contain 0K enthalpy of formation data that can be used as a basis for thermodynamic modelling in a CalPhaD (Calculation of Phase Diagrams) framework. This is very desirable because the largest experimentally based CalPhaD databases contain thermodynamic data of “only” a few thousands of compounds [1,2]. In this talk, strategies to build huge CalPhaD databases based on ab initio databases are discussed, as well as resulting opportunities and limitations. It is proposed that these huge CalPhaD databases enable materials engineers to use well-established tools for navigating into completely new parts of chemical space.

[1]: SGTE Pure Substances database, www.crct.polymtl.ca/fact/documentation/SGPS_summary.htm

[2]: FACT Pure Substances database, www.crct.polymtl.ca/fact/documentation/FactPS_summary.htm


Dr. Moritz to Baben
Weitere Autoren/Referenten:
  • Prof. Dr. Klaus Hack