Ab initio modeling of precipitates in Tungsten alloys.
Title: Ab initio modeling of precipitates in Tungsten alloys.
SNIC Project: SNIC 2021/5-108
Project Type: SNIC Medium Compute
Principal Investigator: Per Hansson <per.hansson@mek.lth.se>
Affiliation: Lunds universitet
Duration: 2021-03-01 – 2022-03-01
Classification: 10304
Homepage: http://www.mek.lth.se/


The purpose of the project is to investigate how precipitates will affect the mechanical performance in irradiated and transmuted tungsten alloys. Special attention will be given to studying fracture mechanics and the embrittlement of tungsten alloys. Such an investigation is an essential component when modeling failure in plasma-facing components in fusion reactors. The project will mainly be using quantum mechanical ab-initio methods - density functional theory using VASP - but can be extended to include classical atomistic modeling, such as molecular dynamics and Monte Carlo modeling, if investigations of larger-scale systems prove to be necessary. The precipitates of tungsten alloys have complicated crystal structures of low symmetry and with up to 30 atoms in the lattice basis. Therefore we will need to carry out density functional theory calculations of large systems of up to 240 atoms. From past experiences, we estimate that a typical job would require between 48 and 96 cores. We estimate that about 80,000 core-hours per month over a year will be needed for this project.