NAISS
SUPR
NAISS Projects
SUPR
Computer experiment in condensed matter physics
Dnr:

NAISS 2025/3-18

Type:

NAISS Large

Principal Investigator:

Anatoly Belonoshko

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2026-01-01

End Date:

2027-01-01

Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10505: Geophysics (Applications with Earth Observation at 20703)

Allocation

Abstract

In 2026, the major themes of our computations will be a) DFT MD calculations of Fe-Ni bcc alloy elastic constants b) computing viscosity of Fe bcc phase using method of sinking sphere c) exploration of size dependence of collective diffusion in bcc iron phases; study of crowdion mechanism of diffusion d) metadynamics of phase transitions in iron using machine learning potentials fitted to DFT-LSF MD results e) partitioning of light elements between liquid and bcc iron using ML potentials and molecular dynamics In these topics the most time consuming part is molecular dynamics simulations, especially the ab initio molecular dynamics, in particular DFT-LSF MD.