About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
2020 Technical Division Student Poster Contest
|
Presentation Title |
SPU-17: Computational Indicators of Ductility in Compositionally-complex B2 Alloys |
Author(s) |
Emily Hwang, Emma Cuddy, Julianne Lin, Aurora Pribram-Jones, Jonas Kaufman, Kevin Laws, Lori Bassman |
On-Site Speaker (Planned) |
Emily Hwang |
Abstract Scope |
Alloy compounds of the B2 crystal structure are known to exhibit limited ductility due to their structural ordering and covalent bonding nature. However, some previously established B2 binary alloys and recently developed B2-structured precious metal-rare earth multicomponent alloys have demonstrated unusually high ductility. Using density functional theory, this study examines a method to predict ductility in binary B2 alloys and adapts this method for high entropy alloys. Ductility is governed by slip deformations on favored planes, so the relative energetic favorability of stacking faults and antiphase boundaries on different slip planes forms a metric to indicate ductility. The atomic ordering of the multicomponent alloys is determined through refinement of experimental XRD data, and any disorder is represented with special quasirandom structures. Special attention is paid to lanthanide alloys, which are often mischaracterized by exchange-correlation functionals due to self-interaction errors with the f-electrons. |
Proceedings Inclusion? |
Undecided |