Strain-transfer at the Cu nanoparticle-Si(111) interface: static atomistic modelling and simulated Bragg CDI
Abstract
Substrate strain offers a route to control deformation in supported metallic nanoparticles, provided that interfacial coupling transmits the imposed loading into the particle. We assess this feasibility using five static Cu/Si(111) configurations spanning 0-2% biaxial tensile substrate strain. A 211,288-atom Cu particle is supported by a nominally 50 x 50 x 20 nm Si slab with its bottom 1 nm fixed, using the Jelinek modified embeddedatom potential. Relative to the relaxed supported 0% state, Cu-only local fits reveal heterogeneous, anisotropic deformation: particle-wide mean hydrostatic strain is negative at every nonzero loading, from -3.12 x 10 -6 to -8.84 x 10 -6 , while the upper-particle mean varies nonmonotonically. Simulated Bragg CDI of Cu( 111), obtained by inversion of known complex atomic scattering amplitudes, maps loading-dependent projected displacement and strain. The combined atomistic and Bragg CDI representations provide strong preliminary support for the feasibility of substrate-mediated strain transfer in this idealized system and identify spatial signatures for experimental investigation. Experiments remain indispensable to confirm transfer in real Cu/Si(111) nanoparticles and determine its magnitude.
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BibTeX
@misc{chatelier2026straintransfer,
title = {{Strain-transfer at the Cu nanoparticle-Si(111) interface: static atomistic modelling and simulated Bragg CDI}},
author = {Corentin Chatelier},
howpublished = {HAL},
year = {2026},
month = oct,
url = {https://hal.science/hal-05799911v1},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Strain-transfer at the Cu nanoparticle-Si(111) interface: static atomistic modelling and simulated Bragg CDI
AU - Corentin Chatelier
PY - 2026
DA - 2026/10/14
PB - HAL
UR - https://hal.science/hal-05799911v1
AB - Substrate strain offers a route to control deformation in supported metallic nanoparticles, provided that interfacial coupling transmits the imposed loading into the particle. We assess this feasibility using five static Cu/Si(111) configurations spanning 0-2% biaxial tensile substrate strain. A 211,288-atom Cu particle is supported by a nominally 50 x 50 x 20 nm Si slab with its bottom 1 nm fixed, using the Jelinek modified embeddedatom potential. Relative to the relaxed supported 0% state, Cu-only local fits reveal heterogeneous, anisotropic deformation: particle-wide mean hydrostatic strain is negative at every nonzero loading, from -3.12 x 10 -6 to -8.84 x 10 -6 , while the upper-particle mean varies nonmonotonically. Simulated Bragg CDI of Cu( 111), obtained by inversion of known complex atomic scattering amplitudes, maps loading-dependent projected displacement and strain. The combined atomistic and Bragg CDI representations provide strong preliminary support for the feasibility of substrate-mediated strain transfer in this idealized system and identify spatial signatures for experimental investigation. Experiments remain indispensable to confirm transfer in real Cu/Si(111) nanoparticles and determine its magnitude.
ER -