| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys IX: Structures and Modeling
|
| Presentation Title |
Electronic Effects on the Mechanical Properties of HEA |
| Author(s) |
Takeshi Egami |
| On-Site Speaker (Planned) |
Takeshi Egami |
| Abstract Scope |
When different elements are alloyed into a high-entropy alloy (HEA) electronic wavefunctions of atoms hybridize each other to form the electronic band structure. Consequently, electrons redistribute themselves and cause charge transfer from one element to the other. This charge transfer has profound effects on local mechanical response, including dislocation pinning. We describe this effect through the ab initio DFT calculation of the atomic-level stresses. The results satisfactorily explain the mechanical strength as well as the extent of local lattice distortion of HEAs. We show that the atomic-level pressure defines the effective atomic size through the Eshelby theory of inclusion. The effective atomic size depends on local chemistry, and it can be significantly different from the usual atomic size. Therefore, it reflects local chemical short-range order. This work is supported by the NSF through DMREF-1921987. |
| Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |
| Keywords |
High-Entropy Alloys, Mechanical Properties, Computational Materials Science & Engineering |