氩纳米晶体薄膜热膨胀性质的分子动力学研究

Molecular Dynamics Study on the Thermal Expansion of Argon Nanocrystal Films

摘要: 运用分子动力学方法，计算了不同温度下各种厚度的氩纳米晶体薄膜和块体氩晶体的晶格常数，据此计算它们的热膨胀系数，并对它们的晶格常数和热膨胀系数进行比较。计算与分析的结果表明：氩晶体纳米薄膜的晶格常数小于块体氩晶体的晶格常数，且随薄膜厚度减小而减小；氩晶体纳米薄膜的热膨胀系数大于块体氩晶体的热膨胀系数，且随薄膜厚度减小而增加。

Abstract: The lattice constants and thermal expansion coefficients of argon bulk crystal and nanocrystal films with different thicknesses under different temperatures are calculated with the aid of molecular dynamics, and their thermal expansion coefficients under different temperatures are obtained. By comparing the lattice constants and expansion coefficients between argon bulk crystal and nanocrystal films with different thicknesses, it is found that the lattice constant of nanocrystal film is smaller than that of argon bulk crystal and decreases as the thickness decreases, but the thermal expansion coefficient of nanocrystal film is larger than that of argon bulk crystal and increases as the thickness decreases.