Accelerated ab initio molecular dynamics: plastic deformation in ceramics
Title: Accelerated ab initio molecular dynamics: plastic deformation in ceramics
DNr: LiU-compute-2024-3
Project Type: LiU Compute
Principal Investigator: Davide Sangiovanni <>
Affiliation: Linköpings universitet
Duration: 2024-01-18 – 2025-02-01
Classification: 10304


Machine-learning interatomic potentials and density-functional molecular dynamics are used to investigate the mechanical properties and phase stability of novel high-entropy ceramics and superlattice structures up to temperatures (>1000 K) or relevance for practical uses. The project is a theoretical-experimental collaboration between LiU, TUWien (Austria), Comenius University (Slovakia) and University of California San Diego. The theoretical investigations are based on methods that I developed. Financial support: VR Etablering Grant Nº VR-2021-04426, VINN Excellence Center Functional Nanoscale Materials (FunMat-2) Grant 2016–05156, Olle Engkvist Foundation, Austrian Academy of Sciences, ‎ÖAW, via the DOC fellowship and KUWI grant from TU Wien, and the Hertha Firnberg Programme. Within this project, during the period 2022-present, we published >20 papers in high-profile journals including Science Advances and Nature Communications (see DOIs: 10.1126/sciadv.adi2960 & 10.1038/s41467-023-44060-x ) SNIC and LiU resources are acknowledged in all publications.