Regensburg 2022 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 42: Magnetic Heuslers

MA 42.3: Vortrag

Freitag, 9. September 2022, 12:00–12:15, H48

High-throughput calculations on Co-based Heusler alloys assisted with the measurement of phase diagram in the related ternary system — •Kun Hu — Technical University Darmstadt Otto-Berndt-Straße 3, 64287 Darmstadt

Abstract: High-throughput (HTP) density functional theory (DFT) calculations have been carried out on Co-based Heusler alloys, combined with Exact Muffin-Tin Orbitals (EMTO) methods and Uppsala Atomistic Spin Dynamics (UppASD) package. Firstly, the stability of the Co2XY and X2CoY phases have been calculated and selected as parent phases which mainly center on the crystal structure and the tetragonal distortion considering formation energy and distance to the convex hull. And then, the specific properties of curie temperature (Tc) and magneto-crystalline anisotropy energy (MAE) of these phases have been calculated, of which some typical compounds show a high Tc and large MAE. Furthermore, the phase diagram of Co-Pt-Ti, Co-Ge-Ti, Co-Ge-Zr, and Co-Ge-Hf ternary systems were measured through a technique of alloy sampling and diffusion triple. Based on the results from Electron Probe Microanalysis (EPMA) and X-ray diffraction (XRD) techniques, the isothermal sections of these systems were constructed at different temperatures. Several ternary phases were detected and the relevant composition range was confirmed. The current study found interesting results that the Heusler phase Co2TiGe showed a remarkable composition range.