GaN量子点弹性模量的分子动力学模拟

上海大学学报(自然科学版) ›› 2009, Vol. 15 ›› Issue (6): 576-580.

GaN量子点弹性模量的分子动力学模拟

徐凯宇1，2,唐珺1，2

(1.上海大学上海市应用数学和力学研究所,上海 200072； 2.上海大学理学院,上海 200444)

收稿日期:2009-04-11 出版日期:2009-12-28 发布日期:2009-12-28
作者简介:徐凯宇(1956～)，男，教授，博士生导师，研究方向为微纳米力学、半导体材料力学. Email:kyxu@staff.shu.edu.cn
基金资助:
国家自然科学基金资助项目（10772106）

Atomistic Simulations of Elastic Moduli in GaN Quantum Dots

XU Kai-yu1,2,TANG Jun1,2

(1. Shanghai Institute of Applied Mathematics and Mechanics, Shanghai University, Shanghai 200072, China;
2. College of Sciences, Shanghai University, Shanghai 200444, China)

Received:2009-04-11 Online:2009-12-28 Published:2009-12-28

摘要/Abstract

摘要：

应用一种分子动力学的方法,模拟预测了氮化镓（GaN）量子点在应变状态下的弹性模量和体积模量.通过在闪锌矿和纤维锌矿两类模型上施加不同形式的应变，得出了体应变和系统能量之间的关系.进一步利用分子动力学方法模拟出系统的能量,并计算出GaN材料在应变状态的弹性模量.在零应变状态下，预测结果同以往的理论值和实验值相吻合.

关键词: 分子动力学；氮化镓(GaN)；量子点；体积模量；弹性模量

Abstract:

In this paper, molecular dynamic simulation is performed to predict elastic stiffness and bulk modulus for Gallium nitride (GaN) quantum dots with strain.Different strain configurations are first imposed on the zincblende and wurzite samples, respectively, and relations between bulk strain and system energy are obtained. All elastic moduli can be calculated from the system energy equations simulated with a molecular dynamic method. The calculated moduli without strain agree well with the previous theoretical studies and the available measured values.

Key words: molecular dynamic; Gallium nitride(GaN); quantum dots; volume modulus; elastic stiffness

中图分类号:

O 343.8

徐凯宇1，2,唐珺1，2. GaN量子点弹性模量的分子动力学模拟[J]. 上海大学学报(自然科学版), 2009, 15(6): 576-580.

XU Kai-yu1,2,TANG Jun1,2. Atomistic Simulations of Elastic Moduli in GaN Quantum Dots[J]. Journal of Shanghai University（Natural Science Edition）, 2009, 15(6): 576-580.