Title:	Atomistic modelling of laser excited Si crystal
DNr:	NAISS 2025/5-77
Project Type:	NAISS Medium Compute
Principal Investigator:	Mattias Klintenberg <mattias@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-02-25 – 2026-03-01
Classification:	10304
Keywords:

Abstract

Recent advances in experimental capabilities has enabled us to study in detail how a material responds to a laser excitation. This information can be used to verify the validity of computational models and to exploit both the experimental as well as modelling capabilities in industrial applications, such as additive manufacturing and ion implantation. In our previous work we carried out a joint experimental and modelling study, where the evolution of atomic vibrations in laser excited tungsten was measured. The computer simulations with our developed electron-ion coupling model agreed remarkably well with the experimental measurements, thus validating the computational capability for similar types of studies in tungsten material by other researchers and industry. In this proposal we plan to carry out computational study of non-equilibrium dynamics in laser excited Si crystal. First, we will develop and improve the electron-ion coupling model for Si material based on available data in the literature. Second, the model will be used to carry out molecular dynamics simulations of laser excited silicon. The results of the simulations will be compared to experimental data from our collaborators for model validation. Both approaches generate an electron diffraction pattern of the physical process which enables for a direct comparison. If necessary the discrepancies between the experimental and modelling results will be addressed by modifying the model or simulation parameters. Lastly, the results will be published in a combined experimental-simulation paper(s).