| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys IX: Structures and Modeling
|
| Presentation Title |
EAM and RF-MEAM Potentials for Thermal Properties of Zirconium Diboride |
| Author(s) |
Bikash Timalsina, Alin Babu Niraula, William G. Fahrenholtz, Gregory E. Hilmas, Andrew Duff, Ridwan Sakidja |
| On-Site Speaker (Planned) |
Bikash Timalsina |
| Abstract Scope |
Reference free (RF) (M)EAM potentials have been developed to investigate the thermal properties of ultra-high temperature binary and entropy-stabilized diborides by fitting the DFT datasets including point defects, lattice deformations and high-temperature NPT and NVT ab-initio ensembles. The fitting technique implements a conjugate gradient minimizer along with the genetic algorithm using MEAMfit to fit the DFT datasets. Several materials properties including bulk modulus, elastic constants, cohesive and point defect energy are calculated and compared with the experimental and DFT results. In addition, the phonon dispersion and density of states were modeled to explain the experimental findings on the thermal expansion and phonon thermal conductivity of at ultra-high temperatures. The support from CMMI Division of NSF (Award No. 1902069) is gratefully acknowledged. |
| Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |
| Keywords |
High-Entropy Alloys, High-Temperature Materials, Ceramics |