分子动力学模拟位错和界面的相互作用材料科学与工程专业论文.docx

II II ABSTRACT Nanoscale multilayered composites often possess extraordinary mechanical properties in terms of yield stress, ductility, and wear resistant. Now it has been widely used in aerospace, mechanical manufacturing, electronics, optical engineering and computer engineering fields. In the applied process of the thin film materials, people commonly focus on the reliability and service life of the thin films. The binding property between the thin film and the substrate is a key indicator of metallic multilayers’ the reliability and service life, the interaction mechanisms between dislocations and interfaces dominate the binding properties of the interfaces. Therefore, the interaction mechanism between dislocations and interfaces plays a vital role in the field of the reliability and service life of the thin films.So it is an interesting and valuable thing to understand the interaction mechanisms between dislocations and interfaces. With the development of high-performance computer, atomic simulations have become an effective method in the field of material properties forecast and design. In the present work, we have studied the interaction between dislocations and interfaces with 3D Molecular Dynamic Simulations. Firstly, molecular dynamics simulations were carried out to investigate the nucleation and emission of dislocations from an interface in a bcc-Fe/Ni bilayer subjected to transverse loading. After relaxation, disordered types of dislocations were observed at both Fe(0 0 1)/Ni(0 0 1) and Fe(0 0 1)/Ni(1 1 1) interfaces, and rectangular dislocations types at Fe(0 0 1)/Ni(1 1 0) interface. The orientation effect on the mechanical properties of a Fe/Ni bilayer system was investigated. The yield stress of the Fe(0 0 1)/Ni(1 1 0) system abtained is lowest. We also found that the yield stress of pure iron nanofilm was higher than that of a Fe/Ni bilayer system, and the ductility was lower than that of a Fe/Ni bilayer system for given temperature and strain rate