This year’s UGM technical symposium features lectures from MedeA users in leading chemical, automotive, and engineering industries as well as contributions from key scientists and developers of the software technology such as VASP underlying the MedeA Environment.
Our Spotlight today is on Moritz to Baben, PhD.
Moritz to Baben is Managing Director at GTT-Technologies. He did his PhD on quantum-mechanically guided materials design of hard coatings at Materials Chemistry, RWTH Aachen University in 2013. After Post-Doc at RWTH Aachen University, Uppsala University and Max-Planck-Institute for Iron Research Düsseldorf, he joined GTT-Technologies in 2016. He is main developer of aiMP which has been partly financed by the German Federal Ministry of Education and Research in the project 033RK058A QuaResPro (From Quantum Mechanics to Ressource-efficient Product Design).
Assessing phase stability with respect to competing phases
Rational materials design, modelling the recycling of electronic scrap or predicting under what conditions slagging and fouling in biomass or municipal waste incineration can be avoided have a precondition in common: Knowing the thermodynamics of a multi-component chemical system.
Traditionally, thermodynamic databases have been developed within the CalPhaD (Calculation of Phase Diagrams) framework relying on experimental data as primary source of information. However, all examples given above require that scientists gain access to thermodynamic data of substances for which experiments have not been conducted. This is due to the high dimensionality of chemical space: For a 20 element database, there are 190 binary systems to be assessed – while for 40 elements there are already 780 binary systems! GTT-Technologies has the ambition to cover for the first time whole chemical space of inorganic substances in a thermodynamic database.
To this end, ab initio calculated energies of formation from materialsproject.org, machine learning for entropy, and empirical models for heat capacities are used, as well as the MedeA-HT module, for the systematic calculation of all mixing enthalpies of FCC, BCC and HCP metals using VASP. It is demonstrated how the resulting CalPhaD database, aiMP (ab initio MaterialsProject), can be used in FactSage to assess phase stability with respect to competing phases up to the melting point (!) and how data calculated using VASP can be uploaded to FactSage. Calculated phase diagrams are discussed to demonstrate possibilities and limitations. Finally, it is shown that accuracy of the calculated energies of formation remains as major challenge for a thermodynamic database of whole chemical space.
The full list of the internationally renowned speakers at the User Group Meeting include:
Antoine Claisse (Westinghouse, Sweden)
Arthur France-Lanord (Post Doc, MIT)
Georg Kresse (University of Vienna, Austria)
James (Jimmy) P. Stewart (University of Strathclyde, Scotland)
Krzysztof Parlinski (University of Cracow, Poland)
Marianna Yiannourakou (Materials Design)
Moritz to Baben (GTT, Germany)
Richard Catlow (Royal Society, U.K.)
Richard Smith (Naval Nuclear Laboratory, USA)
Ryan Thomas (Honeywell, USA)
Stéphane Brice Olou’ou Guifo (Volkswagen, Germany)
Véronique Lachet (IFP-EN, France)
Wes Everhart (Honeywell, USA)
Tuesday 15 October:
Hands-on MedeA Training
Welcome Cocktail Reception
Wednesday 16 October:
Thursday 17 October:
Presentations cover a broad range of research and modeling areas that will educate and inspire. It is this type of research which fuels the development of our software and enriches its scientific foundation.
Attend Hands-on Training:
Tuesday October 15 will be dedicated to Hands-on MedeA training.
A Windows laptop will be provided for each participant for the training, and all participants receive a training booklet. Materials Design scientists will be in the classroom to answer any questions on training materials and your modeling scenarios. This training session provides an exclusive opportunity to learn about theMedeA Environment software and to meet and interact with application and research scientists and software developers. Lunch, coffee breaks, and refreshments will be provided.
Present Your Research: Poster Session:
As part of this year's technical program, Materials Design will hold its first annual UGM poster session. Materials Design invites all its attending customers to present their research in a poster session during a relaxed yet invigorating cocktail social hour on Tuesday, October 15th after the training. Posters will prominently remain on display throughout the UGM. The poster session will be dedicated to recent developments in materials science using MedeA. If you are interested in presenting a poster at this year's UGM, please contact Dr. Ray Shan at firstname.lastname@example.org. Please provide a title and a brief abstract for your proposed poster.
Network with Peers:
The Materials Design User Group Meeting represents an occasion to meet colleagues and developers, present results, learn about developments in MedeA, and see the latest developments in computational material science and engineering.
Austria Trend Parkhotel Schönbrunn
1130 Wien, Austria
+43 (1) 87 804-0 Hotel Number
+43 (1) 87 804-603 Room Reservations
Negotiated Room Rates:
We have secured a special UGM room rate of €140/night (single occupancy) and €159/night (double occupancy) with the Austria Trend Parkhotel Schönbrunn.
Register now to secure your place at the 2019 Materials Design UGM.
Registration for the User Group Meeting includes hands-on training, educational sessions, technical presentations and the opportunity for collaborative discussion with Materials Design and its network of collaborators October 15 – 17, 2019. Engage and network with MedeA users during a welcome cocktail reception, a customer banquet, a poster session, lunches, and coffee breaks, included when you register for the event. Registration is no cost for all current Materials Design customers.
If you have any questions, please contact email@example.com.