| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Multi-Principal Element Alloys II
|
| Presentation Title |
A Physical Model for Accurate Prediction of Lattice Parameter beyond Vegard's Law: An Application in bcc Solid Solution Alloys |
| Author(s) |
Christopher Tandoc, Yong-Jie Hu |
| On-Site Speaker (Planned) |
Christopher Tandoc |
| Abstract Scope |
Lattice parameter is a fundamental material feature important in any alloy design. Vegard’s Law is widely adopted to estimate lattice parameters for substitutional solid solution alloys but is often inaccurate by not accounting for interatomic charge transfer which can lead to considerable deviations in local atomic volumes from pure elemental values. Herein, we present a novel physical model to accurately predict the lattice parameter of bcc solid solution alloys by effectively capturing the interatomic charge transfer between dissimilar elements. The model is derived as a simple linear expression of the atomic bond lengths of binary B2 and single-element bcc structures to predict lattice parameters for arbitrary alloy compositions without the need for any fitting parameters or additional first-principles calculations. The model reliability is systemically validated with the lattice parameters predicted by first-principles calculations of special quasirandom structures (SQS) for various alloy compositions spanning from binary to multicomponent systems. |
| Proceedings Inclusion? |
Planned: |