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Modified embedded-atom method interatomic potential and interfacial thermal conductance of Si-Cu systems: A molecular dynamics study
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10.1063/1.4773455
/content/aip/journal/jap/113/2/10.1063/1.4773455
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/2/10.1063/1.4773455

Figures

Image of FIG. 1.
FIG. 1.

Phonon dispersion curves using the 1NN MEAM and 2NN MEAM potentials for Cu compared to experimental results 19 .

Image of FIG. 2.
FIG. 2.

Relative volume variation of Cu function of the temperature level using the 1NN MEAM and 2NN MEAM potentials and compared to experimental results. 21

Image of FIG. 3.
FIG. 3.

CuSi clusters considered in this study.

Image of FIG. 4.
FIG. 4.

Dimer formation energies per atom (a) and Cu-Cu distances (b)obtained with the MS (gray bars) and DFT-LDA calculations (white bars).

Image of FIG. 5.
FIG. 5.

Tetrahedral (a) and hexagonal (b) sites occupied by a Cu atom in bulk Si.

Image of FIG. 6.
FIG. 6.

Temperature profile for the Si-Cu system modelled by NEMD.

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

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.

Tables

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Table I.

and d parameters for the Si-Cu cross potential.

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Table II.

The formation energies of Si (Cu) impurities in Cu fcc (Si diamond) obtained by the MS potential and DFT-LDA calculations.

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Table III.

DFT-LDA and MS-obtained formation energies of the CuSi small clusters.

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Table IV.

DFT-LDA and MS-obtained bond lengths and angles of the CuSi small clusters.

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Table V.

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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/content/aip/journal/jap/113/2/10.1063/1.4773455
2013-01-11
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modified embedded-atom method interatomic potential and interfacial thermal conductance of Si-Cu systems: A molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/2/10.1063/1.4773455
10.1063/1.4773455
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