Title:	Theoretical study of amorphous metal carbides
DNr:	SNIC 2014/1-56
Project Type:	SNIC Medium Compute
Principal Investigator:	Krisztina Kádas <krisztina.kadas@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2014-03-01 – 2015-03-01
Classification:	10304
Keywords:

Abstract

Amorphous transition metal carbides are important coating materials. This is due to their excellent physical properties, e.g. high hardness, high melting point and therefore stability at high temperatures, low chemical reactivity, good thermal conductivity, and corrosion resistance to high temperatures. By means of first principles density functional calculations, we will investigate the structural properties of amorphous transition metal carbides. The amorphous structures will be generated by the stochastic quenching (SQ) method and by ab initio molecular dynamics, and detailed comparison will be made as regards structure and density of experimentally synthesized films. The amorphous carbides will be modelled by large supercells, and the VASP code will be used for the calculations.