分子动力学研究铅纳米薄膜熔化温度与结合能的关系

Study on the Relation Between the Melting Temperature and the Cohesive Energy of Pb Nanofilms by Molecular Dynamics Simulation

本文利用分子动力学方法研究了铅纳米薄膜的熔化温度与结合能的关系。研究表明,块体材料熔化温度与结合能的关系式在纳米薄膜体系仍然成立,但比例系数是一个依赖于薄膜厚度的参量。若直接将块体材料的公式运用到纳米材料系统,则预测结果的误差随着材料尺寸的减小而增大。

The molecular dynamics simulation method has been used to study the relation between the melting temperature and the cohesive energy of Pb nanofilms. It is found that the relation between the melting temperature and the cohesive energy of bulk materials can be used to nanomaterials, but the coefficient depends on the height of nanofilms. If one applies the relation of bulk materials to these of nanomaterials directly, the errors in the final results will increase with decreasing the size of materials.