Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session D44: Computational Design, Understanding and Discovery of Novel Materials I
3:00 PM–5:24 PM,
Monday, March 6, 2023
Room: Room 316
Sponsoring
Unit:
DMP
Chair: Rodrigo Freitas, MIT; Mauro Del Ben, LBNL
Abstract: D44.00009 : Multi-objective optimization of High-entropy alloy properties*
5:00 PM–5:12 PM
Presenter:
Franco Moitzi
(Materials Center Leoben Forschung GmbH ()
Authors:
Franco Moitzi
(Materials Center Leoben Forschung GmbH ()
Oleg E Peil
(Materials Center Leoben Forschung GmbH)
Max Hodapp
(Materials Center Leoben Forschung GmbH)
Lorenz Romaner
(University of Leoben)
from limited ductility and embrittlement at low temperatures. Although both the strength and the ductility
can be characterized by numerical modeling from first principles, the search for a composition with an optimal trade-off is hampered by the complex alloy structure
and vast composition space. In this work, we present a methodology for exploring Pareto-optimal compositions by combining ab initio
based computational workflow with a Bayesian multi-objective optimization framework. One part of the computational workflow involves
evaluation of solid solution strengthening within a model relying on parameters derived from efficient ab initio calculations using
coherent-potential approximation and taking into account finite-temperature and exchange-correlation corrections for the equilibrium volume.
Another part of the workflow is based on a ductility model whose parameters are obtained
using machined-learned interatomic potentials parameterized on the fly by means of
active learning from ab initio calculations.
We demonstrate how our approach can be used to address the strength-ductility trade-off in multi-component alloys
based on refractory metals.
*This work was supported by the Forschungsförderungsgesellschaft (FFG)project No. 878968 "ADAMANT", Austrian Science Fond (FWF) project No. 33491-N "ReCALL",and COMET program IC-MPPE (project No 859480).This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol.
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