Size dependent surface energy of nanoplates: Molecular dynamics and nanoscale continuum theory correlations

M. Jamshidian; A. Dehghani; M. S. Talaei; T. Rabczuk

doi:10.1016/j.physleta.2017.10.047

Size dependent surface energy of nanoplates: Molecular dynamics and nanoscale continuum theory correlations

M. Jamshidian, A. Dehghani, M. S. Talaei, T. Rabczuk

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

8 Citations (Scopus)

Abstract

A nanoscale gradient continuum theory along with molecular dynamics simulations are employed to investigate the size-dependent surface energy of nanoplates. Molecular dynamics simulations reveal that upon nanoplate thickness reduction, the redistribution of surface energy density along thickness direction causes the decrease of the surface energy of nanoplate free surfaces. Via introducing a calibration benchmark, the length scale model parameter of the gradient continuum theory is methodically determined. The calibrated continuum theory is shown to well predict the size-dependent surface energy and the associated redistribution of surface energy density within nanoplates.

Original language	English
Pages (from-to)	61-65
Number of pages	5
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	382
Issue number	2-3
DOIs	https://doi.org/10.1016/j.physleta.2017.10.047
Publication status	Published - 2018 Jan 20

Bibliographical note

Publisher Copyright:
© 2017 Elsevier B.V.

Keywords

Continuum theory
Molecular dynamics
Nanoplate
Surface energy

ASJC Scopus subject areas

General Physics and Astronomy

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10.1016/j.physleta.2017.10.047

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title = "Size dependent surface energy of nanoplates: Molecular dynamics and nanoscale continuum theory correlations",

abstract = "A nanoscale gradient continuum theory along with molecular dynamics simulations are employed to investigate the size-dependent surface energy of nanoplates. Molecular dynamics simulations reveal that upon nanoplate thickness reduction, the redistribution of surface energy density along thickness direction causes the decrease of the surface energy of nanoplate free surfaces. Via introducing a calibration benchmark, the length scale model parameter of the gradient continuum theory is methodically determined. The calibrated continuum theory is shown to well predict the size-dependent surface energy and the associated redistribution of surface energy density within nanoplates.",

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T2 - Molecular dynamics and nanoscale continuum theory correlations

AU - Jamshidian, M.

AU - Dehghani, A.

AU - Talaei, M. S.

AU - Rabczuk, T.

PY - 2018/1/20

Y1 - 2018/1/20

N2 - A nanoscale gradient continuum theory along with molecular dynamics simulations are employed to investigate the size-dependent surface energy of nanoplates. Molecular dynamics simulations reveal that upon nanoplate thickness reduction, the redistribution of surface energy density along thickness direction causes the decrease of the surface energy of nanoplate free surfaces. Via introducing a calibration benchmark, the length scale model parameter of the gradient continuum theory is methodically determined. The calibrated continuum theory is shown to well predict the size-dependent surface energy and the associated redistribution of surface energy density within nanoplates.

AB - A nanoscale gradient continuum theory along with molecular dynamics simulations are employed to investigate the size-dependent surface energy of nanoplates. Molecular dynamics simulations reveal that upon nanoplate thickness reduction, the redistribution of surface energy density along thickness direction causes the decrease of the surface energy of nanoplate free surfaces. Via introducing a calibration benchmark, the length scale model parameter of the gradient continuum theory is methodically determined. The calibrated continuum theory is shown to well predict the size-dependent surface energy and the associated redistribution of surface energy density within nanoplates.

KW - Continuum theory

KW - Molecular dynamics

KW - Nanoplate

KW - Surface energy

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DO - 10.1016/j.physleta.2017.10.047

M3 - Article

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SN - 0375-9601

VL - 382

SP - 61

EP - 65

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 2-3

ER -

Size dependent surface energy of nanoplates: Molecular dynamics and nanoscale continuum theory correlations

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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