Title:	Computer experiment in condensed matter physics
DNr:	NAISS 2025/3-18
Project Type:	NAISS Large
Principal Investigator:	Anatoly Belonoshko <anatoly@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2026-01-01 – 2027-01-01
Classification:	10304 10505
Homepage:	https://www.kth.se/en/forskning/artiklar/new-theory-explains-how-earth-s-inner-core-remains-solid-despite-extreme-heat-1.705398
Keywords:

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.