| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
First-principles Methods to Elucidate the High-temperature Thermodynamics of Multicomponent Alloys |
| Author(s) |
Anirudh Raju Natarajan, Pavel Dolin, Anton Van der Ven |
| On-Site Speaker (Planned) |
Anirudh Raju Natarajan |
| Abstract Scope |
Materials with several alloying elements are attractive candidates in high-performance engineering applications. First-principles based computational methods have emerged as the tool of choice in identifying promising alloying elements and discerning optimal processing routes. However, navigating this high-dimensional space in a systematic manner has proved challenging. This problem is exacerbated by complex structural and order-disorder phase transformations that occur when alloying multiple elements. In this talk, we will employ high-throughput first-principles calculations to inform the parameterization of accurate cluster expansion Hamiltonians and derive finite-temperature properties through statistical mechanics techniques. We will also describe how structural phase transformation mechanisms may be discerned from such high-throughput first-principles calculations. These techniques will be used to elucidate design principles in multicomponent lightweight and refractory alloys. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |