摘要
多层膜材料具有整体材料和任何单一组分薄膜难以达到的各种特殊性能,能满足各种特殊应用需求,近年来这方面的研究引起了人们的极大关注,成为薄膜材料的研究热点之一。对于多层膜的研究目前多集中在多层膜性能的实验测试及强化机理的理论分析,从研究方法上看各有其局限性。本文建立了Cu/Ni 多层膜的纳米压痕、微摩擦磨损的分子动力学模型,模拟了多层膜在纳米压入和微摩擦过程中的应力分布、位错的形成及扩展规律,研究了界面结构的形成及对位错运动、界面强度的影响,建立了膜层性能与微观结构之间的关系,从原子尺度揭示了Cu/Ni 多层膜的强化机理和摩擦学特性。本文所做的创新性工作及有关重要结论可总结如下:
1.采用OpenGL 三维虚拟现实技术,利用VC++.Net 平台自行开发了分子动力学模拟程序,并运用该程序建立了原子尺度的纳米压入的模型。该模型的特点是定义了刚性的压头,并以与压头相接触的截断半径以内的原子所受的力为压头的载荷。模拟结果表明:在原子尺度材料表现出一定程度的滞弹性,会对纳米压入的结果带来影响,本文采用的解决方法是在卸载前让系统充分地松弛;单晶体材料由于其各向异性,纳米压入过程中最大剪切应力的位置并不在压头的正下方,而且与位错产生的位置也不一致;对于面心立方金属,位错首先产生在{111}滑移面上,并在这些面上进行扩展,最终形成位错环;压头尺寸的变化影响到了材料内部的受力状态,从而影响了对材料性能的评价;而材料在原子尺度的滞弹性使得模拟结果(如产生位错时的压入深度、载荷及最大剪切应力值)是与压入速度相关的。
2.模拟了Cu-Ni 界面失配位错的网状空间分布及对Cu/Ni 多层膜力学性能的影响。Cu/Ni 多层膜界面的失配位错根据薄膜外延生长的晶面不同分别为三角形和方形的网状结构,并且由于相同界面及不同界面位错间的相互作用而形成稳定的空间网络。该网状结构对滑移位错具有一定的阻碍作用,并且,在外加载荷作用下位错网的变形也需要消耗一定的能量,从而使Cu/Ni 多层膜得以强化。但这种强化作用依赖于Cu/Ni 多层膜的调制波长。当调制波长大于临界值λc时,失配位错的应力场随膜层厚度变化不大;当调制波长小于临界值λc时,失配位错对滑移位错的阻碍作用减弱,而且失配位错所形成的应力集中也使多层膜的性能弱化了。
Multilayers are being increasingly studied for the substantial strength and hardness enhancements which are not simply some combination of the properties of the bulk constituents. The current research on multilayers mainly focuses on experimental tests of the properties and theoretical analysis of their micromechanisms using continuum analysis, both of which have limitations. In this paper, the nanoindentation and dry friction models of Cu/Ni multilayers have been established using Molecular Dynamic (MD) simulations to investigate the stress distribution, dislocation nucleation and moving during nanoindentation and friction, analyze the effects of interface structures on multilayer properties, obtain the micromechanisms of strengthening enhancement and establish the relationship between the microstructures and the tribological properties of Cu/Ni multilayers.
The innovative work and relative results in this paper are concluded as follows:
1.This paper established the simulation model of nanoindentation by means of Molecular Dynamic Simulations, defined the loading method and the load of the indenter. In this model, the indenter is rigid, and the load is defined as the sum of all the forces interacting with atoms within the cutoff distance from the indenter surface. The simulations show that the material at atomic scale has viscoelasticity, which will affect the measurement of hardness and elastic modulus. The solution is to drift thoroughly before unloading. Due to the elastic anisotropy of crystal, the position of the maximum shear stress is displaced from the dislocation nucleation position, which is also off the loading axis and occurs nearer the surface than predicted by continuum analysis of cylindrical indentation in isotropic media. For FCC metals, during indentation, the dislocation loops first nucleate and then glide along the {111} plane. The variation of indenter-radius size will affect the stress distribution under the indenter, and the viscoelasticity at atomic scale makes the simulation results (for example, the indent depth, the load and the maximum shear stress when dislocation nucleates) dependent on the loading speed.
2.The misfit dislocation network structure at the Cu/Ni interface differs according to the crystallographic orientations of the film relative to the substrate. Misfit dislocation network at (111)Cu||(111)Ni interface is a triangle with dislocation lines parallel to [1 10], [1 01] and [ 011]directions, respectively. While at (001)Cu||(001)Ni interface, a square network of edge-type dislocations accommodates the misfit. These misfit dislocations form a stable spatial network in Cu/Ni multilayer structure, baffle the glide dislocations, deform and consume some energy with external loading, and contribute to the strength enhancement of Cu/Ni multilayers. But the contribution is dependent on the wavelength of Cu/Ni multilayers. When the wavelength is more than the critical value λc, the stress distribution of misfit dislocation network does not change too much according to the layer thickness; When the wavelength is less than λc, the baffling of glide dislocations by misfit dislocation network is weakened rapidly with the decreasing of the wavelength. The results show that, considering the effect of misfit
dislocation network in Cu/Ni multilayer structures, the critical wavelength λc is 12nm. 3.The alternating stress field, which includes the image force due to a modulus difference across an interface and the stress field of misfit dislocation network due to the lattice mismatch, plays an important role in strength enhancement of Cu/Ni multilayers because of its resistance to glide dislocations. The magnitude is dependent on the wavelength. The results show that the alternating stress field together with the interface roughness and diffusion of atoms across an interface makes the shear stress peak when the wavelength is approximately 9 nm, which is more than the 1.9nm predicted by theoretical analysis. 4.Due to the confinement of interfaces, the glide dislocations are trapped in individual Cu layers, and are in positions of equilibrium. This kind of distribution can enhance the strength and ductility of Cu/Ni multilayers, and enhance its wear resistance ability. 5.The mechanism of stick-slip phenomenon varies at different scale. At the atomic scale, the regular arrangement of atoms on the sliding surfaces makes a large and a small “sawtooth”displayed in the friction force curve. The magnitudes of sawtooth depend on the load, sliding speed, and the lattice difference across the sliding surface. 6.The micromechanisms of friction and wear on a Ni thin film are interpreted, and the effects of misfit dislocations, the load and sliding speed on the friction force are analyzed. During friction on the Ni film, the misfit dislocation network will deform and consume a certain amount of energy, prevent the glide dislocations from moving into the substrate, and finally cause laminar wear debris. For a single asperity sliding contact on Ni films, the friction force increases with the increasing load. But the curve between the friction force and load has a horizontal segment, which can be interpreted as the effect of misfit dislocation network, and hence the coefficient is decreased. Due to viscoelasticity at micro scale, the friction force is dependent on velocity, and the relationship is different with different loads. 7 . Cu/Ni multilayers are prepared on Cu substrate using a single-bath electrodeposition method, their microstructures and mechanical properties are studied using SEM, AFM and nanoindentation equipment. The results show that the hardness of Cu/Ni multilayers peaks when the wavelength is 46 nm, and the plot of hardness vs. wavelength agrees with the theoretical analysis. This thesis has been supported by the National Science Foundation of China (Approval No. 50071014) and the Ministry of Communication of China (Approval No. 200232522504)
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