摘要
随着现代加工业的进步和金属切削工艺的发展，日益苛刻乃至极端恶劣的服役环境对刀具、工具和模具等的性能和寿命提出了越来越高的要求，如超高的硬度、耐磨性、耐热性、足够的韧性、强度和寿命等。表面涂层是实现上述要求的经济有效实用的方法，尤其是超硬纳米氮化物多层膜既可有效地延长切削刀具的使用寿命、同时其可设计性又可大大提高其工程适用性。随着多层膜制备技术的改进，多层膜的种类日趋多样化，从单一的金属氮化物到二元和多元氮化物涂层。而多层膜在从单元向多元发展的同时，单层的厚度也越来越薄，逐步趋向于纳米化，导致同等厚度多层膜所含的界面增多。由于纳米多层膜可以通过人工设计的特殊微结构获得高硬度和优异的综合性能，因此对其界面性质的研究有着至关重要的作用。本文从原子尺度分析超硬纳米氮化物多层膜的界面力学性质，主要工作如下：
(1)以常见TiN/VN多层膜为研究对象，在原子尺度上，考虑TiN与VN表面不同的终端类型，建立了36类可能存在的TiN/VN界面模型，并利用界面粘结能得到了界面原子的最优堆垛方式。进而采用多种解析方法，如平面-平均电荷密度差分图、局部态密度(PDOS)和电荷密度和差分图等，确定了界面键合特性为离子键和少量共价键，在TiN/VN多层膜中，晶体结构和电子性质在界面平滑过渡，表明界面结合十分良好、清晰。
(2)在多层膜制备的过程中，可能由于不可避免的原因引入杂质或人为的添加某些合金元素，由此对多层膜的性质产生影响。而界面在多层膜变形机制中起到了十分重要的作用，尤其是纳米多层膜中界面对其超硬现象具有关键的作用。本文从原子角度分析了常见合金元素Al、Cr、Mo、Nb、Sc、Ta、Y以及Zr掺杂对TiN/VN界面结构、界面粘结能等的影响。结果表明Al、Nb、Zr对界面粘结能影响不大，Sc可使界面粘结能略微增加，而Cr、Mo、Ta和Y会降低TiN/VN的界面粘结能。利用多种解析方法分析了上述杂质的作用机理并确定了界面键性。研究表明以上掺杂元素均未改变界面原子的堆垛方式及键性，即在掺杂的多层膜中，界面仍然平滑过渡且界面键仍然为离子键和部分共价键，多层膜界面依然清晰且结合良好。
(3)在对TiN/VN多层膜界面特性以及合金元素掺杂TiN/VN界面分析的基础上，得到界面结合良好的证据。进而从线弹性力学的基本方程出发，以多层膜制备后相邻层的晶格常数失配为主要因素，预估了TiN/VN以及TiN/CrN多层膜的残余应力，与已知实验数据进行了比较，分析了差异及其原因。分析表明所提模型能够合理预估残余应力。在此基础上，讨论了多层膜相邻层厚度比、弹性模量比等对残余应力的影响。结果表明对于过渡金属氮化物多层膜，相邻层的晶格失配是造成极大局部残余应力的关键因素。
(4)以TiN涂层及TiN/CrN多层膜为研究对象，考虑残余应力的影响计算了原子尺度下的粘结能，并将此能量用于宏观有限元cohesive单元中，很好地再现了TiN涂层压痕实验中裂纹的形核及扩展行为，表明残余应力是影响粘结能的关键因素，进而采用多种解析方法从原子尺度分析了其影响机理。随后从原子尺度模拟了TiN及TiN/CrN多层膜的单向拉伸行为，得到其理想拉伸强度；分析了TiN/CrN多层膜拉伸过程中应力出现跌落的原因，认为此去、跌落可归因于CrN层中N原子的滑移。
(5)采用在TiN表面上依次吸附Al及N原子的方式，模拟AlN在TiN表面的生长，通过吸附层AlN原子排列的变化来研究TiN/AlN多层膜中模板效应。从吸附能和AlN晶体结构方面分析了AlN结构的变化，证实当AlN厚度达到约0.6nm时，AlN从以TiN的A-B-C-A-B-C…的排列方式转变为A-B-A-B…的排列方式，即模板效应消失。
With the development of modern manufacturing and metal-cutting technology, themore and more rigorous working-environment bring forward higher and higherrequirements for the performance of cutting-tools, such as, super-hard hardness, wearresistance, thermal resistance, toughness, strength and life, etc. Surface coating is one ofthe most effective and economic methods which could meet above requirements,especially, the super-hard metallic nitride nano-multilayered coatings, which couldincrease not only the life of cutting-tools but also its applicability in practicalengineering, due to its tailorable capability. With the improvement of technology for thefabrication of multilayered coatings, the varieties of multilayered coatings increaserapidly, from a single mono-metallic nitride coating to binary-or multi-componentmultilayered coatings. Meanwhile, the thickness of each layer becomes thinner andthinner, and approaches to nano-scale, which brings about much more interfaces. Sincethe mechanical properties of the interfaces play the key role in achieving super-hardnessand excellent mechanical properties of nano-multilayered coatings, in this dissertation,the mechanical properties of metallic nitride nano-multilayered coatings areinvestigated at atomic scale. The main contribution is listed as follows:
(1) For TiN/VN multilayered coatings, a total of36candidate interfaces are firstlybuilt with the consideration of various terminals of TiN and VN at atomic scale. Themost preferred stacking sequences of interfacial atoms are determined with interfacialadhesion energy. Making use of somr analytical approaches, such as planar-averagecharge density difference, partial density of states (PDOS), charge density anddifference, etc, it is found that the interfacial bonds are mainly ionic, incorporatingsmall amount of covalent bonds. Smooth transitions of both atomic structure andelectronic property are found when cross the interface between TiN and VN,demonstrating that the interfaces in TiN/VN nano-multilayered coatings are wellbonded.
(2) During the fabrication of the multilayered coatings, the inevitably existing orpurposively introduced alloy element often introduces additional changes in theproperties of the materials. It is expected that the interfaces may play key roles in themechanical properties of multilayered coatings, especially the super-hardness atnano-multilayered coatings, and some doping elements may strongly affect the adhesion property of the interfaces. The effects of doping atoms of element Cr, Mo, Ta,Y, Al, Nb, Zr, or Sc on the structure and the adhesion energy of TiN/VN interfaces areanalyzed with the first-principles calculation. It is found that the effects of Al, Nb andZr on the adhesion energy are insignificant, Sc can slightly increase the adhesionenergy, while Cr, Mo, Ta, Y can substantially reduce the interfacial adhesion. Theeffects of the doping element on the properties of the interfacial bonds are alsoanalyzed with several different methods, and it is shown that the above mentioneddoping elements do not change distinctly the stacking pattern and bond properties ofthe interfacial atoms, the transition across the interfaces keeps smooth, and the bondsare still mainly ionic incorporating a certain covalent，indicating that the interfaces arewell bonded after introducing the doping elements.
(3) With the conclusions from the above analysis for the interfacial properties ofthe TiN/VN multilayered coatings with or without introducing doping elements, anapproach is developed for the evaluation of the local residual stress with the concept oflattice mismatch between neighboring layers and the assumption that each layer is linearelastic. It is shown that the calculated result is in good agreement with experimentalresult, demonstrating the validity of the proposed approach. The effects of ratio of thethicknesses and the ratio of Young’s modulus of neighboring layers are analyzed. It isfound that the lattice mismatch can account reasonably for the extremely large residualstress in nano-multilayered coatings.
(4) The adhesion energies of TiN coatings and TiN/CrN multilayered coatings atatomistic scale are calculated, taking into account the effect of residual stress. Theobtained adhesion energy can be applied in the cohesive zone model implemented in theFEM to reproduce the initiation and the growth of cracks. It may not only validate themethodology for calculating the adhesion energy at atomic scale but also shows that theresidual stress may affect strongly the adhesion energy. The tensile deformation ofTiN/CrN multilayered coatings is simulated at an atomic scale. The abrupt drop of stressduring the axial tension is found, which could be attributed to the slide of the layer of Natoms in the CrN coatings.
(5) Based on the alternating adsorption of Al and N atoms on the TiN surface, thegrowth of AlN on TiN surface is simulated. The variation of AlN structure on the TiNsurface is studied in the view of adsorption energy and the absorbed AlN atomicstructure. It is shown that when the thickness of the absorbed AlN layer approachesabout0.6nm, the stacking pattern of AlN may change from A-B-C-A-B-C---, as that of TiN, to A-B-A-B---, indicating that the templating effect may disappeared, whichagrees well with that observed in experiments.
引文
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