Title:	Theoretical investigation of amorphous materials from first principles
DNr:	SNIC 2015/1-85
Project Type:	SNIC Medium Compute
Principal Investigator:	Krisztina Kádas <krisztina.kadas@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2015-03-01 – 2016-03-01
Classification:	10304
Keywords:

Abstract

Amorphous metals, i.e. amorphous alloys are subject of intense research. 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. By means of first principles density functional calculations, we will investigate the structural properties and electronic structure of iron- and cobalt-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.