毕业设计（论文）
高介电电子材料Hf02合金的热学性质模拟
学 生 姓 名 xxx 学 号 07080401 专 业 班 级 高新材料基地二班 指 导 教 师 xxxx 提 交 日 期 xxxxx
材料科学与工程学院
摘 要
主本文首先通过计算机模拟所得到HfO2氧化物合金材料的局域晶格结构和HfO2氧化物合金材料的原子振动情况。根据原子间相互作用力等微观信息了解多原子体系的结构和性质等，采用分子动力学方法，就是数值地分析求解多体系统的确定性运动方程，并根据对所求结果进行统计处理决定粒子的轨迹，从而统计出HfO2在不同温度下融化表面原子发生的运动变化，初步画出加入不同温度，加热不同时间后，晶格八个层面上的原子的均方位移情况，并绘制出关系图，再通过比较得出系统的曲线对比结论。
关键词：扩散，振动，表面结构，分子动力学模拟
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Abstract
The paper first received by computer simulation of HfO2 - SiO2 oxide alloy material
of local grid structure and HfO2 - SiO2 oxide alloy material of atomic vibration condition. According to the atomic interaction force more micro information about such structures and properties of the atomic system, using the molecular dynamics method, the numerical solution is to analyze the uncertainty of multi-body system, and according to the motion equation of statistical processing results of particle trajectories, Thus statistics a HfO2 - SiO2 at various temperatures melt surface atomic happen movement change, preliminary draw to join different temperature, heating different time, the lattice eight level of atoms, and both azimuth shift mapped relation graph, again through comparison of the curve that system conclusions.
KEY WORDS:
simulation
Diffusion，vibration, Surface structure, Molecular dynamics
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目 录
摘 要 .......................................................................................................................................................... I Abstract ..................................................................................................................................................... II 目 录 ....................................................................................................................................................... III 第1章 绪论 ............................................................................................................................................. 1
1.1 课题研究背景 ............................................................................................................................ 1 1.2 课题的研究目的及研究内容 .................................................................................................... 2
1.2.1 研究目的 ......................................................................................................................... 2 1.2.2 研究内容 ......................................................................................................................... 2
第2章 原子模拟方法简介 ..................................................................................................................... 3
2.1 原子模拟方法 ............................................................................................................................ 3 2.2. 晶体模拟中的基本原理 ....................................................................................................... 4 2.3 计算晶格能的方法 .................................................................................................................. 7 2.4 动态模拟 .................................................................................................................................11 2.5 计算程序 ................................................................................................................................ 12 2.6 原子模拟成果举例 .................................................................................................................. 12 第3章 分子动力学简介与GULP软件 ............................................................................................... 13
3.1 分子动力学简介 ...................................................................................................................... 13 3.2 分子动力学（Molecular Dynamics,简称MD）方法 ............................................................ 13
3.2.1 引言 ............................................................................................................................... 13 3.3 分子动力学基础知识 .............................................................................................................. 15
3.3.1 基本理论 ....................................................................................................................... 15 3.3.2 原子间相互作用势 ....................................................................................................... 18 3.4 分子动力学在材料科学中的应用 .......................................................................................... 19
3.4.1分子动力学的概述 ........................................................................................................ 19 3.4.2分子动力学的适用范围 ................................................................................................ 19 3.4.3分子动力学的应用 ........................................................................................................ 20 3.4.4分子动力学的最新进展 ................................................................................................ 22 3.5 Gulp软件在分子动力学模拟中的应用 .................................................................................. 22 3.6 运用GULP软件进行均方位移(MSD)数据分析 ................................................................... 24 第4章 模拟结果分析与讨论 ............................................................................................................... 25
4.1.均方位移(MSD)分析 ................................................................................................................ 29
4.1.1均方位移MSD ............................................................................................................... 29 4.1.2 A(110)面原子在不同温度下运动方式随时间推移的变化曲线 ................................. 30
参考文献 ................................................................................................................................................. 34 外文翻译 ................................................................................................................................................. 36 中文翻译 ................................................................................................................................................. 45 致 谢 ................................................................................................................................................... 51
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