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Thermomechanical properties of a single hexagonal boron nitride sheet

机译：单层六方氮化硼片的热机械性能

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摘要

Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN).The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K.By analyzing the mean-square height fluctuations(h~2) and the height-height correlation function H(q) we found that the h-BN sheet is a less stiff material as compared to graphene.The bending rigidity of h-BN(i) is about 16% smaller than the one of GE at room temperature (300 K), and (ii) increases with temperature as in GE.The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions.In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression.The molar heat capacity, thermal-expansion coefficient, and Gruneisen parameter are estimated to be 25.2 J mol~(-1)K~(-1), 7.2 × 10~(-6)K~(-1),and 0.89,respectively.
机译：通过原子模拟，我们研究了六方氮化硼（h-BN）单原子层的热力学性质，确定了大型h-BN薄板的热感应波纹，热容和热晶格膨胀，并将其与所发现的相比较。石墨烯（GE）在高达1000 K的温度下。通过分析均方高度波动（h〜2）和高度-高度相关函数H（q），我们发现h-BN片材的刚性较轻在室温（300 K）下，h-BN（i）的抗弯刚度比GE的抗弯刚度小约16％，并且（ii）与GE一样随温度的升高而增加。与GE相比，h-BN板的屈曲转变在很大程度上取决于施加的压缩方向。与GE片材相比，h-BN片材的屈曲转变很大程度上取决于施加的压缩方向。膨胀系数和Gruneisen p估计的参数分别为25.2 J mol〜（-1）K〜（-1），7.2×10〜（-6）K〜（-1）和0.89。

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  • 来源
    《Physical review》 |2013年第18期|184106.1-184106.7|共7页
  • 作者

    Sandeep Kumar Singh; M.Neek-Amal; S.Costamagna; F.M.Peeters;

  • 作者单位

    Department of Physics, University of Antwerp,Groenenborgerlaan 171,B-2020 Antwerpen,Belgium;

    Department of Physics, University of Antwerp,Groenenborgerlaan 171,B-2020 Antwerpen,Belgium,Department of Physics, Shahid Rajaee University, Lavizan, Tehran 16785-136, Iran;

    Department of Physics, University of Antwerp,Groenenborgerlaan 171,B-2020 Antwerpen,Belgium,Facultad de Ciencias Exactas Ingenieria y Agrimensura, Universidad Nacional de Rosario and lnstituto de Fisica Rosario,Boulevard 27 de Febrero 210 bis,2000 Rosario,Argentina;

    Department of Physics, University of Antwerp,Groenenborgerlaan 171,B-2020 Antwerpen,Belgium;

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  • 关键词

    quantum wires; electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; quantum wires;

    机译：量子线纳米级材料的电子结构：簇;纳米颗粒;纳米管和纳米晶体;量子线;

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