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單晶Ge納米薄膜面向熱導(dǎo)率的分子動力學(xué)模擬
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中央高校基本科研業(yè)務(wù)費專項資金項目(DL12BB38)


Molecular Dynamics Simulation of In-Plane Thermal Conductivity for Ge Single-Crystal Thin Films
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    摘要:

    利用非平衡分子動力學(xué)模擬方法研究了單晶Ge薄膜的厚度以及溫度對其面向熱導(dǎo)率的影響規(guī)律。針對單晶Ge薄膜的結(jié)構(gòu)特點和導(dǎo)熱機制,采用Stillinger-Weber勢能模型描述Ge粒子間的相互作用,并且建立面向穩(wěn)態(tài)熱傳導(dǎo)模型。模擬結(jié)果顯示,單晶Ge薄膜面向熱導(dǎo)率具有明顯尺寸效應(yīng),隨薄膜厚度的增加而增大,隨溫度的升高而減小。與法向熱導(dǎo)率的模擬結(jié)果進行比較,證明單晶Ge薄膜熱導(dǎo)率具有各向異性的特點。

    Abstract:

    The effects of thickness and temperature on the in-plane thermal conductivities of germanium single-crystal thin films have been investigated by a non-equilibrium molecular dynamics (NEMD) simulation method. The Stillinger-Weber potential model was employed to describe the interaction between atoms in the germanium single-crystal thin films. Taking structural characteristics and heat transfer mechanism of the germanium single-crystal thin films, a steady heat transfer model was framed. The results of calculations demonstrate that the in-plane thermal conductivities of germanium single-crystal thin films show an obvious size effect, which increases with increasing of thin film thickness and decreases with increasing of temperature. Comparing with the cross-plane thermal conductivity, the simulation results prove that the thermal conductivities of germanium single-crystal thin films have anisotropic characteristics.

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張興麗,吳國強.單晶Ge納米薄膜面向熱導(dǎo)率的分子動力學(xué)模擬[J].稀有金屬材料與工程,2015,44(3):656~659.[Zhang Xingli, Wu Guoqiang. Molecular Dynamics Simulation of In-Plane Thermal Conductivity for Ge Single-Crystal Thin Films[J]. Rare Metal Materials and Engineering,2015,44(3):656~659.]
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  • 收稿日期:2014-03-15
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  • 在線發(fā)布日期: 2015-05-29
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