|About this Abstract
||1st World Congress on High Entropy Alloys (HEA 2019)
||High Entropy Alloys 2019
||P33: Density Functional Theory Lattice Distortion Calculations of High Entropy Metallic and Oxide Alloys
||Keivan Esfarjani, Jonathan Kaufman
|On-Site Speaker (Planned)
Lattice distortion in high entropy alloys has been postulated as one of the major effects of high entropy alloys (HEA). Recently there have been new advanced techniques to experimentally measure the lattice distortion of high entropy materials. One area of lattice distortion that has not been studied is comparing the effective lattice distortion in a pure metallic HEA in FCC structure and the oxide HEA in the rocksalt phase with the same metallic elements. Lattice distortion has not been studied intensively in HEA oxides. This work will use classical molecular dynamics to identify the effective order parameter at temperature and look at the difference in lattice distortion between the oxide and metallic alloys. Density functional theory will be used to calculate the lattice distortion of the atomic configuration ground states at 0K.