First principles theoretical study of amorphous alloys

Dnr:

SNIC 2016/1-399

Type:

SNAC Medium

Principal Investigator:

Krisztina K√°das

Affiliation:

Uppsala universitet

Start Date:

2016-10-01

End Date:

2017-10-01

Primary Classification:

10304: Den kondenserade materiens fysik

Webpage:

Allocation

Abstract

At present, amorphous metals and alloys are intensely investigated. The interest in this field is partly motivated by the potential applications in magnetic recording and information processing technologies, and also by the fact that through structure and composition it is possible to manipulate important material properties, such as magnetic moment and magnetic anisotropy. By means of first principles density functional calculations, we will investigate the structural properties and electronic structure of iron- and terbium-based amorphous alloys. The amorphous structures will be generated by the stochastic quenching method, and - where applicable - by ab initio molecular dynamics, and detailed comparison will be made to experimentally synthesized films. The amorphous alloys will be modelled by large supercells containing 200-400 atoms, and the VASP code will be used for the calculations.