| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Multi Scale Modeling of Microstructure Deformation in Material Processing
|
| Presentation Title |
Multi Scale Modeling of Elastic Properties of FeMnNiCoMo System |
| Author(s) |
Kamil Cichocki, Tomasz Kargul, Piotr Bala, Krzysztof S. Muszka |
| On-Site Speaker (Planned) |
Krzysztof S. Muszka |
| Abstract Scope |
High entropy alloys (HEA) are relatively new group of metallic materials that offer new, enhanced properties and show potenial in various fields of applications. In the current research, Ab-initio and molecular dynamic simulation approach to analyze the effect of chemical composition (Mo content) on phase stability and elastic properties of the FeMnNiCoMo system, was applied. For elastic constants calculations Thermo_pw module for Quantum Espresso was used. The solid solution models were prepared using the special quasi-random structures. Finally, the anisotropies of bulk, shear and Young moduli as well as Poisson's ratio, were calculated both for solid solution and for μ phase. Finally, by comparison of experimentally measured and calculated thermal expansion coefficient it was proven that the proposed modeling approach shows potential in prediction of elastic properties of complex HEA systems. |