cu al ni形状记忆合金中马氏体孪晶界面迁移的分子动力学模拟word格式论文.docxVIP

Classified Index: O762 U.D.C.: 530Dissertation for the Master’s Degree in EngineeringMOLECULAR DYNAMICS SIMULATION OF INTERFACE MIGRATION OF TWINNEDMARTENSITE INCU-AL-NI SHAPE MEMORY ALLOYCandidate：Wei HongjiSupervisor：Assoc Prof. Zhen YubaoAcademic Degree Applied for：Master of EngineeringSpeciality：Solid MechanicsAffiliation：Department of Astronautics Science and MechanicsDate of Oral Examination：July, 1st, 2010University：Harbin Institute of Technology摘要马氏体相变广泛应用于现代工业生产的诸多领域，其中形状记忆效应为近 年来研究与应用的热点。本文所研究的 Cu-Al-Ni 合金能够产生形状记忆效应 正是由于发生了马氏体相变与逆相变过程。在相变过程中一种基本的物理过程 就是界面在内部和外部的化学和机械驱动力下发生迁移，发生迁移的界面包括 相界面和马氏体内部变体间的孪晶界面。本文以马氏体相变中界面推进的动力学机制为研究背景，应用分子动力学 手段对 Cu-Al-Ni 形状记忆合金中的马氏体相变进行动力学模拟，旨在探明在 温度或应力载荷作用下，孪晶界面的原子迁移情况。论文首先介绍了马氏体相变与分子动力学相关知识与研究现状。然后在筛 选函数和复杂参考结构两点上发展了原始的修正嵌入原子方法。并在此基础上 给出了适用于 Cu-Al-Ni 三元合金体系的势函数参数。最后构建了初始模拟体 系，并在温度与应力循环载荷下具体模拟了该合金的马氏体相变。我们成功地 观察到了 Cu-Al-Ni 合金的热弹性马氏体相变，及单向拉伸中的相变伪弹性现 象。模拟还给出了热相变滞后和应力诱发相变滞后，这种滞后被证实与马氏体 相变和逆相变时内部马氏体变体间的吞并及界面的迁移紧密相关。关键词：Cu-Al-Ni 合金；马氏体相变；马氏体孪晶；分子动力学；MEAMAbstractMartensitic transformation (MT) has been widely applied in many modern industrial fields. One of its major applications is the shape memory effect. The shape memory effect of Cu-Al-Ni alloy in this study is caused by the martensitic transformation and the reverse transformation. During the transformation there is a basic physical process that the interface，including the habit plane between phases and the twin plane between variants，migrate under the internal and external chemical and mechanical driving forces.The current study is based on the research of dynamics of interface propagation in MT. The molecular dynamics approach is applied to simulate the dynamics of phase transformations in Cu-Al-Ni shape memory alloy. It is our aim to make it more clear the atom migration on the twin interface under thermo and mechanical driving forces.Basics of MT and molecular dynamics simulation are given as the introduction. After that, we develop the original modified embedded atom met