Ab initio modelling of oxides on metal surfaces

SNIC 2018/3-282


SNAC Medium

Principal Investigator:

John Ågren


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

20506: Metallurgy and Metallic Materials

Secondary Classification:

10304: Condensed Matter Physics

Tertiary Classification:

10403: Materials Chemistry



The corrosion resistance of steel and other metals is determined primarily by the properties of surface compounds such as oxides. Understanding the factors controlling the thermodynamic stability of oxide films as well as the kinetics of a film growth is of practical value as it enables us to predict the corrosion resistance and the mechanical behavior of alloys. Ab initio based methods can provide the information, which is experimentally inaccessible, for example, about metastable phases and can be used in CALPHAD models. In this project, electronic structure, structural and magnetic properties, and formation energies of oxides will be calculated. This work may provide critical insights into the properties of metal oxides in steel. The project includes accurate ab initio calculations of electronic structure, total energies, and vibrational free energies of complicated oxides. This requires the use of state-of-the-art techniques such as hybrid functionals and ab initio molecular dynamics for lattice vibrations. These calculations are extremely time-consuming and require supercomputer resources. The planned computational activities are in line with two projects, "Generic ab initio" and "Effect of REM oxides", carried out at the Vinnova Competence Center “Hero-m 2 Innovation” (Grant No. 2016-00668). Funding source: VINNOVA, Swedish Industry, and KTH, duration 2017-2022. A part of activities is supported by the Foundation for Applied Thermodynamics during 2018-2019.