Theoretical study of amorphous alloys from first principles

Dnr:

SNIC 2017/1-103

Type:

SNAC Medium

Principal Investigator:

Krisztina K√°das

Affiliation:

Uppsala universitet

Start Date:

2017-03-30

End Date:

2018-04-01

Primary Classification:

10304: Den kondenserade materiens fysik

Webpage:

Allocation

Abstract

At present, investigation of amorphous metals and alloys is a hot research topic in materials science. The interest in this area 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 the magnetic moment and magnetic anisotropy. We will study the structural properties and electronic structure of cobalt-based amorphous alloys, e.g. amorphous Sm-Co, using ab initio density functional calculations. 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.