About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Materials Design in High Dimensional Chemical and Structural Configuration Spaces |
Author(s) |
Joerg Neugebauer, Jan Janssen, Liam Huber, Yuji Ikeda, Fritz Koermann, Blazej Grabowski, Tilmann Hickel, Alexander Shapeev |
On-Site Speaker (Planned) |
Joerg Neugebauer |
Abstract Scope |
Modern engineering materials have evolved from chemically and structurally simple alloys with well-established design rules to chemically, thermodynamically and structurally highly complex materials. Ab initio approaches provide perfect tools to explore and identify design strategies but face serious challenges to efficiently handle the vast high-dimensional configuration spaces resulting from this complexity. To address this complexity, we have developed a python based framework called pyiron that combines (i) rapid prototyping of the complex simulation protocols as needed to achieve computational efficiency and accuracy, (ii) a seamless integration to big data analytics and machine learning tools, (iii) a simple upscaling from interactive prototyping to high-throughput calculations on supercomputer frameworks. The flexibility and the predictive power of this approach will be discussed for examples ranging from the design of ductile Mg alloys, over describing the finite temperature thermodynamics of high entropy alloys, to the discovery of general rules for interstitials in metals. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |