DFT modelling of hydrogen trap sites in steels
Title: DFT modelling of hydrogen trap sites in steels
SNIC Project: SNIC 2019/3-552
Project Type: SNIC Medium Compute
Principal Investigator: Christina Bjerkén <christina.bjerken@mah.se>
Affiliation: Malmö universitet
Duration: 2019-10-31 – 2020-11-01
Classification: 10304 20599
Keywords:

Abstract

The aim of this project is to study how strongly hydrogen atoms are trapped in interfaces between iron and titanium carbides formed steels. To this end we will rely on quantum mechanical DFT modelling to investigate the bonding energies at different sites of the incoherent interface. The results will be used as guide for the design of new high-performance steels.