Phonon dispersion curves using the 1NN MEAM and 2NN MEAM potentials for Cu compared to experimental results 19 .
Relative volume variation of Cu function of the temperature level using the 1NN MEAM and 2NN MEAM potentials and compared to experimental results. 21
CuSi clusters considered in this study.
Dimer formation energies per atom (a) and Cu-Cu distances (b)obtained with the MS (gray bars) and DFT-LDA calculations (white bars).
Tetrahedral (a) and hexagonal (b) sites occupied by a Cu atom in bulk Si.
Temperature profile for the Si-Cu system modelled by NEMD.
Interfacial thermal conductance as a function of temperature determined from MD and DMM. DMM fails to predict interfacial thermal conductance for temperatures higher than 300 K, whatever the zone where density of states is considered.
The vibrational density of state spectra for the Si-Cu system in the bulk material and interfacial region at 300 K determined from NEMD via a Fourier transform of the atomic velocity.
and d parameters for the Si-Cu cross potential.
The formation energies of Si (Cu) impurities in Cu fcc (Si diamond) obtained by the MS potential and DFT-LDA calculations.
DFT-LDA and MS-obtained formation energies of the CuSi small clusters.
DFT-LDA and MS-obtained bond lengths and angles of the CuSi small clusters.
DFT-LDA and MS-obtained Si-Cu bond lengths and angles for the Cu dimers in bulk Si (where we have Cu substitutional ( ) and interstitial ( )).
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