基于 Lennard-Jones 势函数的纳米颗粒熔点的尺寸和形状效应

The Size and Shape Effects on the Melting Point of Nanoparticles Based on the Lennard-Jones Potential Function.

作者信息

Al Rsheed Anwar, Aldawood Saad, Aldossary Omar M

机构信息

Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.

出版信息

Nanomaterials (Basel). 2021 Oct 30;11(11):2916. doi: 10.3390/nano11112916.

DOI:10.3390/nano11112916

PMID:34835680

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8621700/

Abstract

A model is proposed to calculate the melting points of nanoparticles based on the Lennard-Jones (L-J) potential function. The effects of the size, the shape, and the atomic volume and surface packing of the nanoparticles are considered in the model. The model, based on the L-J potential function for spherical nanoparticles, agrees with the experimental values of gold (Au) and lead (Pb) nanoparticles. The model, based on the L-J potential function, is consistent with Qi and Wang's model that predicts the Gibbs-Thompson relation. Moreover, the model based on the non-integer L-J potential function can be used to predict the melting points Tm of nanoparticles.

摘要

提出了一种基于 Lennard-Jones（L-J）势函数来计算纳米颗粒熔点的模型。该模型考虑了纳米颗粒的尺寸、形状以及原子体积和表面堆积情况。基于球形纳米颗粒的 L-J 势函数的该模型，与金（Au）和铅（Pb）纳米颗粒的实验值相符。基于 L-J 势函数的该模型，与预测吉布斯-汤姆逊关系的齐和王的模型一致。此外，基于非整数 L-J 势函数的模型可用于预测纳米颗粒的熔点 Tm。