Electromechanical properties of Boron Nitride Nanotube: Atomistic bond potential and equivalent mechanical energy approach

Mohammad Salavati; Hamid Ghasemi; Timon Rabczuk

doi:10.1016/j.commatsci.2018.03.037

Electromechanical properties of Boron Nitride Nanotube: Atomistic bond potential and equivalent mechanical energy approach

Mohammad Salavati, Hamid Ghasemi, Timon Rabczuk

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

24 Citations (Scopus)

Abstract

We present a molecular mechanics-based approach to model the isolated zigzag BNNTs bonds by an (energy-)equivalent piezoelectric beam element. The harmonic DREIDING force field is employed for bonded and nonbonded interatomic interactions. To investigate the effectiveness of the proposed method we predict the elastic modulus and piezoelectric coefficients of BNNTs and demonstrate good accuracy compared to quantum mechanics predictions. Subsequently, we study the influence of some input parameters such as the tube diameter, aspect ratio and chirality. Finally, our approach is validated by comparison to data from the literature.

Original language	English
Pages (from-to)	460-465
Number of pages	6
Journal	Computational Materials Science
Volume	149
DOIs	https://doi.org/10.1016/j.commatsci.2018.03.037
Publication status	Published - 2018 Jun 15

Keywords

BNNT
Bond potential energy
Boron Nitride Nanotube
Force field
Molecular mechanics
Piezoelectric beam

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2018.03.037

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title = "Electromechanical properties of Boron Nitride Nanotube: Atomistic bond potential and equivalent mechanical energy approach",

abstract = "We present a molecular mechanics-based approach to model the isolated zigzag BNNTs bonds by an (energy-)equivalent piezoelectric beam element. The harmonic DREIDING force field is employed for bonded and nonbonded interatomic interactions. To investigate the effectiveness of the proposed method we predict the elastic modulus and piezoelectric coefficients of BNNTs and demonstrate good accuracy compared to quantum mechanics predictions. Subsequently, we study the influence of some input parameters such as the tube diameter, aspect ratio and chirality. Finally, our approach is validated by comparison to data from the literature.",

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author = "Mohammad Salavati and Hamid Ghasemi and Timon Rabczuk",

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T1 - Electromechanical properties of Boron Nitride Nanotube

T2 - Atomistic bond potential and equivalent mechanical energy approach

AU - Salavati, Mohammad

AU - Ghasemi, Hamid

AU - Rabczuk, Timon

PY - 2018/6/15

Y1 - 2018/6/15

N2 - We present a molecular mechanics-based approach to model the isolated zigzag BNNTs bonds by an (energy-)equivalent piezoelectric beam element. The harmonic DREIDING force field is employed for bonded and nonbonded interatomic interactions. To investigate the effectiveness of the proposed method we predict the elastic modulus and piezoelectric coefficients of BNNTs and demonstrate good accuracy compared to quantum mechanics predictions. Subsequently, we study the influence of some input parameters such as the tube diameter, aspect ratio and chirality. Finally, our approach is validated by comparison to data from the literature.

AB - We present a molecular mechanics-based approach to model the isolated zigzag BNNTs bonds by an (energy-)equivalent piezoelectric beam element. The harmonic DREIDING force field is employed for bonded and nonbonded interatomic interactions. To investigate the effectiveness of the proposed method we predict the elastic modulus and piezoelectric coefficients of BNNTs and demonstrate good accuracy compared to quantum mechanics predictions. Subsequently, we study the influence of some input parameters such as the tube diameter, aspect ratio and chirality. Finally, our approach is validated by comparison to data from the literature.

KW - BNNT

KW - Bond potential energy

KW - Boron Nitride Nanotube

KW - Force field

KW - Molecular mechanics

KW - Piezoelectric beam

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VL - 149

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JO - Computational Materials Science

JF - Computational Materials Science

ER -

Electromechanical properties of Boron Nitride Nanotube: Atomistic bond potential and equivalent mechanical energy approach

Abstract

Keywords

ASJC Scopus subject areas

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