Mechanics of silicon nanowires: Size-dependent elasticity from first principles

R. E. Rudd; B. Lee

doi:10.1080/08927020701730435

Mechanics of silicon nanowires: Size-dependent elasticity from first principles

R. E. Rudd
, B. Lee

Research output: Contribution to journal › Article › peer-review

38 Citations (Scopus)

Abstract

We discuss size-dependent elastic properties in the context of our recent work on the mechanics of silicon nanowires. The results are based on first-principles density functional theory calculations. We focus especially on the size dependence of the Young's modulus, but also comment on the size dependence of the residual stress and the equilibrium length of the hydrogen-passivated Si nanowires. We compare these results to prior results from classical molecular dynamics based on empirical potentials.

Original language	English
Pages (from-to)	1-8
Number of pages	8
Journal	Molecular Simulation
Volume	34
Issue number	1
DOIs	https://doi.org/10.1080/08927020701730435
Publication status	Published - Jan 2008

Bibliographical note

Funding Information:
We are grateful to Livermore Computing for extensive supercomputer resources on MCR, Thunder, Atlas and Zeus. This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. R.E.R. gratefully acknowledges the support of the National Science Foundation through NIRT Grant Award No. CMS-0404031.

Keywords

Density functional theory
Nanowire
Size effect
Surface stress
Young's modulus

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10.1080/08927020701730435

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abstract = "We discuss size-dependent elastic properties in the context of our recent work on the mechanics of silicon nanowires. The results are based on first-principles density functional theory calculations. We focus especially on the size dependence of the Young's modulus, but also comment on the size dependence of the residual stress and the equilibrium length of the hydrogen-passivated Si nanowires. We compare these results to prior results from classical molecular dynamics based on empirical potentials.",

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note = "Funding Information: We are grateful to Livermore Computing for extensive supercomputer resources on MCR, Thunder, Atlas and Zeus. This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. R.E.R. gratefully acknowledges the support of the National Science Foundation through NIRT Grant Award No. CMS-0404031.",

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AU - Rudd, R. E.

AU - Lee, B.

N1 - Funding Information: We are grateful to Livermore Computing for extensive supercomputer resources on MCR, Thunder, Atlas and Zeus. This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. R.E.R. gratefully acknowledges the support of the National Science Foundation through NIRT Grant Award No. CMS-0404031.

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N2 - We discuss size-dependent elastic properties in the context of our recent work on the mechanics of silicon nanowires. The results are based on first-principles density functional theory calculations. We focus especially on the size dependence of the Young's modulus, but also comment on the size dependence of the residual stress and the equilibrium length of the hydrogen-passivated Si nanowires. We compare these results to prior results from classical molecular dynamics based on empirical potentials.

AB - We discuss size-dependent elastic properties in the context of our recent work on the mechanics of silicon nanowires. The results are based on first-principles density functional theory calculations. We focus especially on the size dependence of the Young's modulus, but also comment on the size dependence of the residual stress and the equilibrium length of the hydrogen-passivated Si nanowires. We compare these results to prior results from classical molecular dynamics based on empirical potentials.

KW - Density functional theory

KW - Nanowire

KW - Size effect

KW - Surface stress

KW - Young's modulus

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EP - 8

JO - Molecular Simulation

JF - Molecular Simulation

IS - 1

ER -

Mechanics of silicon nanowires: Size-dependent elasticity from first principles

Abstract

Bibliographical note

Keywords

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