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arXiv 0812.4184cond-mat.mtrl-sci
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超越准谐近似的石墨烯有限温度晶格性质

Finite temperature lattice properties of graphene beyond the quasiharmonic approximation

K. V. Zakharchenko, M. I. Katsnelson, A. Fasolino

摘要:

石墨烯的热稳定性和机械稳定性对于纳米技术中的许多潜在应用是重要的。我们通过原子蒙特卡罗模拟计算了晶格参数、弹性性质和热容量对温度的依赖关系,这种模拟可以超越准谐近似。我们预测晶格参数在900 K左右的温度下具有最小值,而剪切模量在相同温度下具有最大值,这是一种不寻常的、非单调的行为。石墨烯中的泊松比被发现在宽的温度区间内小~0.1。

英文摘要:

The thermal and mechanical stability of graphene is important for many potential applications in nanotechnology. We calculate the temperature dependence of lattice parameter, elastic properties and heat capacity by means of atomistic Monte Carlo simulations that allow to go beyond the quasiharmonic approximation. We predict an unusual, non-monotonic, behavior of the lattice parameter with minimum at temperature about 900 K and of the shear modulus with maximum at the same temperature. The Poisson ratio in graphene is found to be small ~0.1 in a broad temperature interval.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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