Mechanical properties of interfacial nanolayer materials
Title: |
Mechanical properties of interfacial nanolayer materials |
DNr: |
LiU-compute-2022-3 |
Project Type: |
LiU Compute |
Principal Investigator: |
Per Eklund <per.eklund@liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2022-02-01 – 2023-02-01 |
Classification: |
20502 |
Keywords: |
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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. 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.