Title:	Mechanical properties of interfacial nanolayer materials
DNr:	LiU-compute-2023-6
Project Type:	LiU Compute
Principal Investigator:	Per Eklund <per.eklund@liu.se>
Affiliation:	Linköpings universitet
Duration:	2023-02-01 – 2024-02-01
Classification:	20502
Keywords:

Abstract

Classical and ab initio molecular dynamics simulations are employed to investigate the magnetic, mechanical, and mass-transport properties of metal/molecular-nanolayer/ceramic interfaces. ab initio raw data will be used as training set for machine-learning interatomic potentials, which will allow us carrying out "large"-scale MD simulations. The simulations are used to guide/explain/support experimental results obtained by the PI in collaboration with G. Ramanath [Gandhi, ..., Ramanath, Nature 447, 299 (2007); Kwan, ..., Ramanath, Nat. Commun. 9, 5249 (2018); O'Brien, ..., Ramanath, Nat. Mater. 12, 118 (2013)], visiting professor at LiU. Focus is dedicated to reveal and explain the effects induced by (i) molecular-chain lengths, (ii) molecule-termination moieties, and (iii) superlattice periods on loading-frequency dependent toughening mechanisms. The simulations will be also used to elucidate the effects of chemical environments (such as humidity) on the above-mentioned mechanical properties. The results of ab initio simulations will also allow clarifying aspects related to spin transport and atomic diffusion across the interfaces. During last year, we have submitted two manuscripts which are currently under review: 1) Microstructure control and property switching in stress-free van der Waals epitaxial VO2 films on mica (submitted to Materials & Design) 2) Engineering Inorganic Interfaces Using Molecular Nanolayers (submitted to APL) SNIC/NAISS resources and LiU-compute Local resources are acknowledged. We receive financial support from VR through Grant Nº VR-2021-04426, the National Science Foundation grant CMMI 2135725 from the BRITE program, the Knut and Alice Wallenberg Foundation through the Wallenberg Academy Fellows program (grant no. KAW 2020.0196), and the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971).