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轴压和扭转复合载荷作用下氮化硼纳米管屈曲行为的分子动力学模拟

曾强 张晨利

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轴压和扭转复合载荷作用下氮化硼纳米管屈曲行为的分子动力学模拟

曾强, 张晨利

Buckling behavior of boron nitride nanotubes under combined axial compression and torsion via molecular dynamics simulations

Zeng Qiang, Zhang Chen-Li
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  • 采用分子动力学方法模拟了氮化硼纳米管在轴压和扭转复合荷载作用下的屈曲和后屈曲行为.在各加载比例下,给出了初始线性变形阶段和后屈曲阶段原子间相互作用力的变化,确定了屈曲临界荷载关系.通过对屈曲模态的细致研究,从微观变形机理上分析了纳米管对不同外荷载力学响应的差异.研究结果表明,扶手型和锯齿型纳米管均呈现出非线性的屈曲临界荷载关系,复合加载下的屈曲行为具有强烈的尺寸依赖性.温度升高将导致屈曲临界荷载的下降,且温度的影响随加载比例的变化而变化.无论在简单加载或复合加载中,同尺寸的碳纳米管均比氮化硼纳米管具有更强地抵抗屈曲荷载的能力.
    Buckling behavior of boron nitride nanotubes under combined axial compression and torsion is presented by using molecular dynamics simulation. In order to study the effect of helicity and nanotube size, three groups of nanotubes are considered. The first group is a pair of boron nitride nanotubes with a similar geometry but different helicities, the second group includes three armchair naotubes having equal length but different radii, and three armchair (8, 8)-nanotubes with different lengths form the third group. The simulation is conducted by applying Nose-Hoover thermostat in a temperature range from 50 K to 1200 K. Based on the interatomic interactions given by Tersoff-type potentials, the molecular dynamics method is used to study variations of atomic interaction in initial linear deformation and postbuckling stages with various load-proportional parameters, and to determine the interactive buckling loads relationship. By comparing typical buckling modes under different loads, it is found that the boron nitride nanotube experiences complex micro-deformation processes, resulting in different variations of atomic interaction and strain energies. When the axial compressive load is relatively large, the change of atomic interaction for boron nitride nanotubes under combined loads is similar to that found under the pure axial compression. The onset of buckling leads to the abrupt releasing of strain energy. As the torsional load is relatively large, the nanotube shows torsion-like buckling behavior, no obvious reduction of strain energy is observed after the critical point. The present simulation results show that both the armchair and zigzag nanotubes exhibit nonlinear interactive buckling load relationships. Rise in temperature results in the decrease of interactive buckling load, and the effect of temperature varies with the value of load-proportional parameter. That is, the axial compressive load is relatively large, and the effect of temperature is more significant. It is found that the buckling behavior in the case of combined loading is strongly size dependent. The interactive critical axial and shear stress decrease as nanotube radius or length increases. The studies also reveal that under both simple loading and combined load condition, carbon nanotubes possess higher buckling loads than those of boron nitride nanotubes with a similar geometry, which provides valuable guidance for forming carbon and boron nitride hybrid nanotubes as well as coaxial nanotubes with superior mechanical properties.
    • 基金项目: 上海市自然科学基金(批准号:15ZR1423900)资助的课题.
    • Funds: Project supported by the Natural Science Foundation of Shanghai (Grant No. 15ZR1423900).
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    Liao M L, Wang Y C, Ju S P, Lien T W, Huang L F 2011 J. Appl. Phys. 110 054310

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    Wang J, Li H, Li Y, Yu H, He Y, Song X 2011 Physica E 44 286

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    Wei X, Wang M S, Bando Y, Golberg D 2010 Adv. Mater. 22 4895

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    Wei R, Tian Y, Eichhorn V, Fatikow S 2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO) Xi'an, China August 29-September 1, 2012 p301

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    Ajori S, Ansari R 2014 Curr. Appl. Phys. 14 1072

    [11]

    Xiong Q L, Tian X G 2015 AIP Adv. 5 107215

    [12]

    Ali S, Salman E N, Amin H S, Abolfazl Z S 2012 Phys. Status Solidi A 209 1266

    [13]

    Salman E N, Ali S 2013 Physica E 50 29

    [14]

    Cong Z, Lee S 2018 Compos. Struct. 194 80

    [15]

    Badjian H, Setoodeh A R 2017 Physica B 507 156

    [16]

    Yan H, Tang Y, Su J 2014 Appl. Phys. A 114 331

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    Plimpton S J 1995 J. Comput. Phys. 117 1

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    Albe K, Möller W, Heinig K H 1997 Radiat. Eff. Defects in Solids 141 85

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    Albe K, Möller W 1998 Comput. Mater. Sci. 10 111

    [20]

    Tersoff J 1989 Phys. Rev. B 39 5566

    [21]

    Li T, Tang Z, Huang Z, Yu J 2017 Physica E 85 137

    [22]

    Zhang J, Peng X 2017 Mater. Chem. Phys. 198 250

    [23]

    Hoover W G 1985 Phys. Rev. A 31 1695

    [24]

    Ansari R, Ajori S 2015 Appl. Phys. A 120 1399

    [25]

    Jing L, Tay R Y, Li H, Tsang S H, Huang J, Tan D, Zhang B, Teo E H T, Tok A L Y 2016 Nanoscale 8 11114

    [26]

    Chen Y, Zou J, Campbell S J, Le Caer G L 2004 Appl. Phys. Lett. 84 2430

  • [1]

    Rubio A, Corkill J L, Cohen M L 1994 Phys. Rev. B 49 5081

    [2]

    Chopra N G, Luyken R J, Cherrey K, Crespi V H, Cohen M L, Louie S G, Zettl A 1995 Science 269 966

    [3]

    Garel J, Leven I, Zhi C, Nagapriya K S, Popovitz-Biro R, Golberg D, Bando Y, Hod O, Joselevich E 2012 Nano Lett. 12 6347

    [4]

    Ansari R, Ajori S 2014 Phys. Lett. A 378 2876

    [5]

    Blase X, Rubio A, Louie S G 1994 Europhys. Lett. 28 335

    [6]

    Liao M L, Wang Y C, Ju S P, Lien T W, Huang L F 2011 J. Appl. Phys. 110 054310

    [7]

    Wang J, Li H, Li Y, Yu H, He Y, Song X 2011 Physica E 44 286

    [8]

    Wei X, Wang M S, Bando Y, Golberg D 2010 Adv. Mater. 22 4895

    [9]

    Wei R, Tian Y, Eichhorn V, Fatikow S 2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO) Xi'an, China August 29-September 1, 2012 p301

    [10]

    Ajori S, Ansari R 2014 Curr. Appl. Phys. 14 1072

    [11]

    Xiong Q L, Tian X G 2015 AIP Adv. 5 107215

    [12]

    Ali S, Salman E N, Amin H S, Abolfazl Z S 2012 Phys. Status Solidi A 209 1266

    [13]

    Salman E N, Ali S 2013 Physica E 50 29

    [14]

    Cong Z, Lee S 2018 Compos. Struct. 194 80

    [15]

    Badjian H, Setoodeh A R 2017 Physica B 507 156

    [16]

    Yan H, Tang Y, Su J 2014 Appl. Phys. A 114 331

    [17]

    Plimpton S J 1995 J. Comput. Phys. 117 1

    [18]

    Albe K, Möller W, Heinig K H 1997 Radiat. Eff. Defects in Solids 141 85

    [19]

    Albe K, Möller W 1998 Comput. Mater. Sci. 10 111

    [20]

    Tersoff J 1989 Phys. Rev. B 39 5566

    [21]

    Li T, Tang Z, Huang Z, Yu J 2017 Physica E 85 137

    [22]

    Zhang J, Peng X 2017 Mater. Chem. Phys. 198 250

    [23]

    Hoover W G 1985 Phys. Rev. A 31 1695

    [24]

    Ansari R, Ajori S 2015 Appl. Phys. A 120 1399

    [25]

    Jing L, Tay R Y, Li H, Tsang S H, Huang J, Tan D, Zhang B, Teo E H T, Tok A L Y 2016 Nanoscale 8 11114

    [26]

    Chen Y, Zou J, Campbell S J, Le Caer G L 2004 Appl. Phys. Lett. 84 2430

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出版历程
  • 收稿日期:  2018-04-10
  • 修回日期:  2018-09-10
  • 刊出日期:  2019-12-20

轴压和扭转复合载荷作用下氮化硼纳米管屈曲行为的分子动力学模拟

  • 上海交通大学工程力学系, 上海 200240
    基金项目: 上海市自然科学基金(批准号:15ZR1423900)资助的课题.

摘要: 采用分子动力学方法模拟了氮化硼纳米管在轴压和扭转复合荷载作用下的屈曲和后屈曲行为.在各加载比例下,给出了初始线性变形阶段和后屈曲阶段原子间相互作用力的变化,确定了屈曲临界荷载关系.通过对屈曲模态的细致研究,从微观变形机理上分析了纳米管对不同外荷载力学响应的差异.研究结果表明,扶手型和锯齿型纳米管均呈现出非线性的屈曲临界荷载关系,复合加载下的屈曲行为具有强烈的尺寸依赖性.温度升高将导致屈曲临界荷载的下降,且温度的影响随加载比例的变化而变化.无论在简单加载或复合加载中,同尺寸的碳纳米管均比氮化硼纳米管具有更强地抵抗屈曲荷载的能力.

English Abstract

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