About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Advances in Multi-Principal Elements Alloys X: Structures and Modeling
|
Presentation Title |
Local Configuration Effects on Vibrational Properties of BCC MPEAs |
Author(s) |
Sarah E. O'Brien, Matthew J Beck |
On-Site Speaker (Planned) |
Sarah E. O'Brien |
Abstract Scope |
The role of entropy in reducing the free energy of formation of single-phase multi-principle element alloys (MPEAs) has been extensively discussed, particularly in terms of the role that configurational entropy plays in stabilizing solid solution phases. Recent studies, though, have highlighted the importance of vibrational entropy (Svib) and phonon densities of states (pDOS) in both MPEA thermodynamics and thermal conductivity. Vibrational properties of MPEAs are strongly affected by local configurations of constituent elements as these configurations control locally variable effective lattice strains and interatomic interactions. Taking solid solutions of refractory BCC elements (Mo, Ta, Nb, and W) with and without V as prototype MPEA systems, we have used density functional theory to explore the connections between specific local atomic arrangements and both pDOS and Svib. These results highlight the relative impact (on vibrational properties) and stability of specific local arrangements or clusters of atoms in prototype BCC MPEAs. |
Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |
Keywords |
Modeling and Simulation, High-Entropy Alloys, |