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Ab-initio study of thermodynamic properties of boron nanowire at atomic scale

机译:AB-Initio在原子尺度下硼纳米线热力学性质研究

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In the present work, we have optimized ribbon like zigzag structure of boron (B) nanowire (NW) and investigated vibrational and thermodynamic properties using quasi-harmonic approximations (QHA). All positive phonon in the phonon dispersive curve have confirmed dynamical stability of ribbon B-NW. The thermodynamic properties, like Debye temperature, internal energy and specific heat, are calculated as a function of temperature. The variation of specific heat is proportional to T~3 Debye law at lower temperature for B-NW, while it becomes constant above room temperature at 1200K; obeys Dulong-Petit's law. The high Debye temperature of 1120K is observed at ambient temperature, which can be attributed to high thermal conductivity. Our study shows that B-NW with high thermal conductivity could be the next generation electron connector for nanoscale electronic devices.
机译:在本作本作中,我们已经优化了硼(B)纳米线(NW)的Z字形结构,并使用准谐波近似(QHA)研究了振动和热力学性质。声子分散曲线中的所有正声振荡都证实了带B-NW的动态稳定性。作为温度的函数,计算热力学性质,如去脱德温,内部能量和比热。特定热量的变化在较低温度下对B-NW的较低温度成比例,同时在1200K处变得恒定在室温上; obeys dulong-petit的法律。在环境温度下观察到1120k的高德比温度,其可归因于高导热率。我们的研究表明,具有高导热性的B-NW可以是用于纳米级电子设备的下一代电子连接器。

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