基于晶格动力学的纳米薄膜热特性研究

针对分子动力学模拟存在的缺点,提出了基于晶格动力学模拟纳米薄膜热特性的新方法,并用该方法模拟了各种不同厚度的硅和氩纳米薄膜的比热、熔化温度、热膨胀系数和热传导系数等热特性参数。计算结果表明纳米薄膜具有与宏观晶体不同的热特性,并且呈现随纳米薄膜厚度变化的尺寸效应:纳米薄膜越薄,则熔化温度越低、比热越大、面向热膨胀系数越大、法向热传导系数越小;当纳米薄膜厚度远小于相应的宏观晶体的声子平均自由程时,法向热传导系数远小于相应的宏观晶体的热传导系数,并与纳米薄膜厚度成正比。

Study on Thermal Properties of Nanofilms Based on Lattice Dynamics

To overcome the drawbacks of molecular dynamics simulation,a new approach based on lattice dynamics to simulate the thermal properties of nanofilms was put forward,and was applied to simulate the thermal property parameters,such as the specific heat capacities,melting temperatures,thermal expansion coefficients and thermal conductivities of silicon and argon nanofilms with different thicknesses.The calculating results show that nanofilms have different thermal properties from the corresponding bulk crystal ...