Title:	Accelerated ab initio molecular dynamics: plastic deformation in ceramics
DNr:	NAISS 2025/6-477
Project Type:	NAISS Medium Storage
Principal Investigator:	Davide Sangiovanni <davide.sangiovanni@liu.se>
Affiliation:	Linköpings universitet
Duration:	2026-01-29 – 2027-02-01
Classification:	10304
Keywords:

Abstract

Machine-learning interatomic potentials (CMD) and density-functional ab initio molecular dynamics (AIMD) 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 and includes a large part of activities of FunMat II consortium. The theoretical investigations are based on methods developed by the PI. Financial support --> personal PI grants: VR Project Grant 2025-04266; and VR Starting Grant 2021-04426. In addition, the research is financed through the VR project grant 2024-04996 (PI G. Ramanath), of which I am co-applicant, and the Competence Center Functional Nanoscale Materials (FunMat-II, Vinnova Grant No. 2022–03071), which has been extended until November 2027. The project is also supported by Olle Engkvist Foundation, Austrian Academy of Sciences, ‎ÖAW, via the DOC fellowship, KUWI grant from TU Wien, Hertha Firnberg Programme. During 2023-present, we published 21 papers in high-quality journals including Nature Synthesis, Science Advances, Nature Communications, Physical Review Materials, Acta Materialia, and npj Computational Materials. NAISS resources are acknowledged in all publications (see activity report).