Molecular dynamics simulation of temperature effects on the mechanical properties of Bi2Te3 nanowire

Yu Tong; Fa Jun Yi; Li Sheng Liu; Qing Jie Zhang

doi:10.3963/j.issn.1671-4431.2010.24.001

Molecular dynamics simulation of temperature effects on the mechanical properties of Bi₂Te₃ nanowire

Yu Tong^*
, Fa Jun Yi
, Li Sheng Liu
, Qing Jie Zhang

^*Corresponding author for this work

Wuhan University of Technology

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

Abstract

Molecular dynamics method is explored to investigate the effects of temperature on the uniaxial tension of Bi₂Te₃ nanowire from 0 to 600 K. All the results are compared with that of Bi₂Te₃ bulk. Before tension the stable free-relaxation state has been obtained from the NPT ensemble. The simulation results show that the nanowire has a smaller strength than bulk at the same temperature. The Young's modulus, ultimate strength and breakup strain of the nanowire decrease with increasing temperature.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Wuhan Ligong Daxue Xuebao/Journal of Wuhan University of Technology
Volume	32
Issue number	24
DOIs	https://doi.org/10.3963/j.issn.1671-4431.2010.24.001
State	Published - 30 Dec 2010
Externally published	Yes

Keywords

Mechanical properties
Molecular dynamics simulation
Nanowire

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10.3963/j.issn.1671-4431.2010.24.001

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title = "Molecular dynamics simulation of temperature effects on the mechanical properties of Bi2Te3 nanowire",

abstract = "Molecular dynamics method is explored to investigate the effects of temperature on the uniaxial tension of Bi2Te3 nanowire from 0 to 600 K. All the results are compared with that of Bi2Te3 bulk. Before tension the stable free-relaxation state has been obtained from the NPT ensemble. The simulation results show that the nanowire has a smaller strength than bulk at the same temperature. The Young's modulus, ultimate strength and breakup strain of the nanowire decrease with increasing temperature.",

keywords = "Mechanical properties, Molecular dynamics simulation, Nanowire",

author = "Yu Tong and Yi, \{Fa Jun\} and Liu, \{Li Sheng\} and Zhang, \{Qing Jie\}",

year = "2010",

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doi = "10.3963/j.issn.1671-4431.2010.24.001",

language = "英语",

volume = "32",

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T1 - Molecular dynamics simulation of temperature effects on the mechanical properties of Bi2Te3 nanowire

AU - Tong, Yu

AU - Yi, Fa Jun

AU - Liu, Li Sheng

AU - Zhang, Qing Jie

PY - 2010/12/30

Y1 - 2010/12/30

N2 - Molecular dynamics method is explored to investigate the effects of temperature on the uniaxial tension of Bi2Te3 nanowire from 0 to 600 K. All the results are compared with that of Bi2Te3 bulk. Before tension the stable free-relaxation state has been obtained from the NPT ensemble. The simulation results show that the nanowire has a smaller strength than bulk at the same temperature. The Young's modulus, ultimate strength and breakup strain of the nanowire decrease with increasing temperature.

AB - Molecular dynamics method is explored to investigate the effects of temperature on the uniaxial tension of Bi2Te3 nanowire from 0 to 600 K. All the results are compared with that of Bi2Te3 bulk. Before tension the stable free-relaxation state has been obtained from the NPT ensemble. The simulation results show that the nanowire has a smaller strength than bulk at the same temperature. The Young's modulus, ultimate strength and breakup strain of the nanowire decrease with increasing temperature.

KW - Mechanical properties

KW - Molecular dynamics simulation

KW - Nanowire

UR - https://www.scopus.com/pages/publications/78751699695

U2 - 10.3963/j.issn.1671-4431.2010.24.001

DO - 10.3963/j.issn.1671-4431.2010.24.001

M3 - 文章

AN - SCOPUS:78751699695

SN - 1671-4431

VL - 32

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JO - Wuhan Ligong Daxue Xuebao/Journal of Wuhan University of Technology

JF - Wuhan Ligong Daxue Xuebao/Journal of Wuhan University of Technology

IS - 24

ER -

Molecular dynamics simulation of temperature effects on the mechanical properties of Bi₂Te₃ nanowire

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Keywords

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