Regensburg 2016 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 35: Structural Materials II
MM 35.3: Talk
Wednesday, March 9, 2016, 12:15–12:30, H52
Structure of the high entropy alloy AlxCrFeCoNi: fcc versus bcc — •Masako Ogura1, Tetsuya Fukushima2, Rudolf Zeller1, and Peter H. Dederichs1 — 1Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Jülich, Germany — 2Graduate School of Engineering Science, Osaka University, Toyonaka, Japan
High entropy alloys (HEAs) are disordered multi-component systems with equal or near-equal atomic ratios. They have simple solid solution structures, e.g., bcc and fcc structures, stabilized by the high disorder entropy effect. The structure of HEAs with Al such as AlxCrFeCoNi and AlxCrFeCoNiCu changes from fcc to bcc with increasing the Al concentration. In this study, we investigate the effect of Al on the structure of the HEA AlxCrFeCoNi on the basis of first-principles electronic structure calculations. The calculations are performed with the KKR Green’s function method in the framework of the density functional theory using GGA. The disordered alloys are simulated by the coherent potential approximation or supercell calculations with several hundred atoms. We discuss the change from fcc to bcc structures and the importance and stability of partially disordered B2 and L12 structures.