Mechanical properties of interfacial nanolayer materials
Title: Mechanical properties of interfacial nanolayer materials
SNIC Project: LiU-compute-2022-3
Project Type: LiU Compute
Principal Investigator: Per Eklund <>
Affiliation: Linköpings universitet
Duration: 2022-02-01 – 2023-02-01
Classification: 20502


Classical and ab initio molecular dynamics simulations are employed to investigate the magnetic, mechanical, and mass-transport properties of metal/molecular-nanolayer/ceramic interfaces. 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.