基于多尺度模拟研究Ni/Cu薄膜压痕塑性的原子机制

基于准连续介质多尺度模拟方法研究了Ni/Cu双层薄膜初始压痕塑性的原子机制,结果主要包括:(1)当Ni晶体层厚度小于10nm时,随着Ni晶体层厚度的减少,薄膜弹性极限所对应的临界接触力逐渐降低,即Ni/Cu薄膜随Ni晶体层厚度减小而变软;(2)压头下方晶格Shockley分位错的开动、界面位错的分解、以及界面位错与晶格位错的相互作用是Ni/Cu薄膜初始塑性的微观原子机制,(3)根据模拟结果观察和位错弹性理论计算,承载初始塑性的界面位错数目变少是Ni/Cu薄膜软化的主要原子机制.本文研究结果能够为异质界面力学行为研究提供有益参考.     

晶体相场方法模拟纳米孪晶结构

应用双模晶体相场模型,模拟共格纳米孪晶结构.结果表明:球状晶粒生长成的共格孪晶片层,在共格面上的原子排列有变形,容易出现位错;条状晶粒凝固生长成的共格孪晶界,比用球状晶粒长大生成的共格孪晶界的原子排列整齐.应用晶体相场模型,可以精确计算纳米孪晶带的厚度,设计和控制带内的原子层数,实现人工操纵纳米共格孪晶片层结构,指导实验研究纳米孪晶结构及其与性能的关系.     

TiN/TiB2异结构纳米多层膜的共格生长与力学性能

采用多靶磁控溅射法制备了一系列具有不同TiB2调制层厚度的TiN/TiB2纳米多层膜.利用x射线衍射仪、高分辨电子显微镜和微力学探针研究了TiB2层厚变化对多层膜生长结构和力学性能的影响.结果表明,在fcc-TiN层(111)生长面的模板作用下,原为非晶态的TiB2层在厚度小于2.9nm时形成hcp晶体态,并与fcc-TiN形成共格外延生长;其界面共格关系为{111}TiN∥{0001}TiB2,〈110〉TiN∥〈1120〉TiB.由于共格界面存在晶格失配度,多层膜中形成拉、压交变的应力场,导致多层膜产生硬度和弹性模量升高的超硬效应,最高硬度和弹性模量分别达到46.9GPa和465GPa.继续增加TiB2层的厚度,TiB2形成非晶态并破坏了与TiN层的共格外延生长,多层膜形成非晶TiN层和非晶TiB2层交替的调制结构,其硬度和弹性模量相应降低.     

纳米孪晶界对可动位错演化特性与金属Al强化机理探究

位错是金属塑性变形普遍形式,对其可动位错演化特性与规律探寻并充分利用,将在金属强韧化提升中有着潜在基础前瞻性研究价值.本文基于分子动力学法对金属Al塑性变形的可动位错迁演特性展开研究,洞悉纳米压痕诱导的可动位错与孪晶界面间作用规律,揭示出金属强化微观机制,并分析单层孪晶界高度与多层孪晶界层间距对可动位错迁演、位错密度、硬度、黏着效应的影响.研究发现:高速变形下的金属非晶产生和密排六方结构的出现会协同主导Al基塑性变形,而孪晶界会阻碍可动位错滑移、诱导可动位错缠绕及交滑移产生,在金属承载提升中扮演了位错墙和诱导位错胞形成的微观作用.通过在孪晶界形成钉扎位错和限制位错迁移,在受限域形成高密度局域可动位错,显著强化了金属硬度和韧性,降低了卸载时黏附于探针表面的原子数.结果表明:Al基受载会诱导上表面局部非接触区原子失配斑出现;单层孪晶界高度离基底上表面距离减小时,位错缠绕和交滑移作用越明显,抗黏着效应也随之下降;载荷持续增加会诱驱孪晶界成为位错萌生处与发射源,并伴随塑性环的繁衍增殖.     

TiN/TiB2异结构纳米多层膜的共格生长与力学性能

采用多靶磁控溅射法制备了一系列具有不同TiB₂调制层厚度的TiN/TiB_{2纳米多层膜.利用x射线衍射仪、高分辨电子显微镜和微力学探针研究了TiB2层厚变化对多层膜生长结构和力学性能的影响.结果表明，在fcc-TiN层(111)生长面的模板 作用下，原为非晶态的TiB2层在厚度小于2.9nm时形成hcp晶体态，并与fcc-TiN 形成共格外延生长；其界面共格关系为{111}TiN//{0001}TiB2，〈110〉TiN//〈1120〉TiB2.由于共格界面存在晶格失配 度，多层膜中形成拉、压交变的应力场，导致多层膜产生硬度和弹性模量升高的超硬效应， 最高硬度和弹性模量分别达到46.9GPa和465GPa.继续增加TiB2层的厚度，TiB2形成非晶态并破坏了与TiN层的共格外延生长，多层膜形成非晶TiN层和非晶TiB< sub>2层交替的调制结构，其硬度和弹性模量相应降低. 关键词： 2}纳米多层膜')" href="#">TiN/TiB₂纳米多层膜 共格生长 晶体化 力学性能     

铜/金纳米涂层在温度梯度下的分子动力学模拟

本文采用分子动力学模拟方法溅射制备和理想化建模得到调制周期为1.8 nm铜/3.6 nm金的纳米涂层样本,并研究涂层结构在温度梯度作用下的相关特性。结果表明不同纳米涂层在过渡界面处均存在共格生长界面层结构,其中溅射制备得到的涂层中存在一定的空位缺陷。这些缺陷将阻碍纳米涂层中的能量传递。同时共格生长界面层中的晶格失配和空位缺陷使得过渡界面层中粒子的活动能力增大,可能造成涂层在热应力作用下的失效。涂层中粒子运动功率图谱表明声子传递无明显规律。     

单晶Cu(001)薄膜塑性变形的分子动力学模拟

使用分子动力学方法,模拟研究了单晶Cu(001)薄膜在双向等轴拉伸应变下的塑性变形行为.当应变超过一定值时,样品通过产生位错、层错及孪晶而发生塑性变形.当应变相对较低时,不全位错首先在薄膜表面形核并在密排面上滑移,留下堆积层错;当应变增加时,位错在表面与内部同时成核生长,层错数量也随之增加.分析了相邻滑移面上的位错之间相互作用形成孪晶的微观过程.材料内部形成大量堆积层错及孪晶后,较大孪晶的密排面上的原子也会发生滑移,形成孪晶内部的层错结构以释放残余应力.     

界面和择优取向对TiN/ZrN纳米多层膜硬度变化的影响

利用射频反应磁控溅射方法，制备了调制比约为4，调制周期不同的一系列TiN/ZrN纳米多层膜. 利用X射线衍射仪(XRD)、高分辨电子显微镜(HRTEM)和纳米压痕仪(Nanoindentation)对多层膜的调制结构、界面状态和力学性能进行了表征. 研究结果表明TiN/ZrN多层膜具有很好的调制结构，但是在TiN层和ZrN层之间存在一定厚度的界面混合层. 力学性能分析表明：当调制周期小于15 nm时，TiN/ZrN多层膜的硬度介于单一TiN和ZrN薄膜的硬度之间；当调制周期为15.24 nm时，硬度达到最大，但随着调制周期增加，多层膜的硬度基本上保持为常数. 分析了TiN/ZrN多层膜硬度变化的机制，认为界面厚度和择优取向是导致硬度变化的主要原因. 关键词： TiN/ZrN多层膜 界面宽度 择优取向 硬度变化     

调制结构对c-VC/h-TiB2纳米多层膜的超硬效应的影响

通过磁控溅射法制备了一系列不同调制结构的c-VC/h-TiB2纳米多层膜,采用X射线衍射仪、高分辨透射电子显微镜和纳米力学探针表征了多层膜的微结构和力学性能,研究了纳米多层膜调制结构与超硬效应的关系.基于实验研究结果,建立了立方结构VC和六方结构TiB2组成纳米多层膜时调制结构与硬度的关系图,该图分为四个区域,超硬效应产生于具有明锐界面和共格生长结构的区域中,而在其他区域内调制结构的改变将导致多层膜微结构发生变化,使得硬度相应降低.这一关系图可为类似异结构纳米多层膜获得超硬效应的调制结构设计提供参考.     

AlN/NbN纳米结构多层膜的共格异结构外延生长研究

采用射频磁控溅射法制备了NbN,AlN单层膜及不同调制周期的AlN/NbN纳米结构多层膜,采用X射线衍射仪、小角度X射线反射仪和高分辨透射电子显微镜等对薄膜进行了表征.结果表明：单层膜AlN为六方结构,NbN为面心立方结构;AlN/NbN多层膜中AlN为六方结构,NbN为面心立方结构,界面处呈共格状态,其共格关系为c-NbN（111）面平行于h-AlN（0002）面,晶格错配度为013%.热力学计算表明:AlN/NbN多层膜中不论AlN层与NbN层的厚度如何,AlN层均不会形成亚稳的立方AlN,而是形成 关键词： AlN/NbN纳米结构多层膜 共格外延生长 异结构     

Mechanical and tribological properties of Ni/Al multilayers—A molecular dynamics study

Mechanical and tribological properties of multilayers with nanometer thickness are strongly affected by interfaces formed due to mismatch of lattice parameters. In this study, molecular dynamics (MD) simulations of nanoindentation and following nanoscratching processes are performed to investigate the mechanical and tribological properties of Ni/Al multilayers with semi-coherent interface. The results show that the indentation hardness of Ni/Al multilayers is larger than pure Ni thin film, and the significant strength of Ni/Al multilayers is caused by the semi-coherent interface which acts as a barrier to glide of dislocations during nanoindentation process. The confinement of plastic deformation by the interface during nanoscratching on Ni/Al multilayers leads to smaller friction coefficient than pure Ni thin film. Dislocation evolution, interaction between gliding dislocations and interface, variations of indentation hardness and friction coefficient are studied.     

Dislocation transmission across the Cu/Ni interface: a hybrid atomistic–continuum study

The strengthening mechanisms in bimetallic Cu/Ni thin layers are investigated using a hybrid approach that links the parametric dislocation dynamics method with ab initio calculations. The hybrid approach is an extension of the Peierls–Nabarro (PN) model to bimaterials, where the dislocation spreading over the interface is explicitly accounted for. The model takes into account all three components of atomic displacements of the dislocation and utilizes the entire generalized stacking fault energy surface (GSFS) to capture the essential features of dislocation core structure. Both coherent and incoherent interfaces are considered and the lattice resistance of dislocation motion is estimated through the ab initio-determined GSFS. The effects of the mismatch in the elastic properties, GSFS and lattice parameters on the spreading of the dislocation onto the interface and the transmission across the interface are studied in detail. The hybrid model shows that the dislocation dissociates into partials in both Cu and Ni, and the dislocation core is squeezed near the interface facilitating the spreading process, and leaving an interfacial ledge. The competition of dislocation spreading and transmission depends on the characteristics of the GSFS of the interface. The strength of the bimaterial can be greatly enhanced by the spreading of the glide dislocation, and also increased by the pre-existence of misfit dislocations. In contrast to other available PN models, dislocation core spreading in the two dissimilar materials and on their common interface must be simultaneously considered because of the significant effects on the transmission stress.     

MD simulation of nanoindentation on (001) and (111) surfaces of Ag–Ni multilayers

We perform MD simulations of the nanoindentation on (001) and (111) surfaces of Ag–Ni multilayers with different modulation periods, and find that both the hardness and maximum force increase with the increase of modulation period, in agreement with the inverse Hall–Petch relation. A prismatic partial dislocation loop is observed in the Ni(111)/Ag(111) sample when the modulation period is relatively large. We also find that misfit dislocation network shows a square shape for the Ni(111)/Ag(111) interface, while a triangle shape for the Ni(001)/Ag(001) interface. The pyramidal defect zones are also observed in Ni(001)/Ag(001) sample, while the intersecting stacking faults are observed in Ni(111)/Ag(111) sample after dislocation traversing interface. The results offer insights into the nanoindentation behaviors in metallic multilayers, which should be important for clarifying strengthening mechanism in many other multilayers.     

Planar-to-wavy transition of Cu–Ag nanolayered metals: a precursor mechanism to twinning

The interface-mediated plastic deformation mechanisms of a semi-coherent Cu–Ag bimetal nanolayered structure subjected to out-of-plane tension are characterized by molecular dynamics simulations. Results show that the initially planar Cu–Ag nanolayers abruptly become wavy at a critical tensile strain. This planar-to-wavy interlayer transition is facilitated by the low shear resistance of the Cu–Ag interlayer interface, which slides to accommodate the out-of-plane deformation. The process redistributes misfit dislocations along the interface to reduce the bending energy of the wavy structure. High stress concentrations subsequently develop at the summits and valleys of the wavy Cu–Ag interlayer interfaces, from which micro-twinning partials are emitted. These results demonstrate that the wavelength of the wavy Cu–Ag nanolayer structure forms a critical length scale for the localization of spatially periodic defect sources for twin nucleation. This planar-to-wavy interlayer transition mechanism is only activated in nanolayered metals with interfaces that are amenable to sliding prior to twin or dislocation emissions.     

Closed and open-ended stacking fault tetrahedra formation along the interfaces of Cu–Al nanolayered metals

Stacking fault tetrahedra (SFTs) are volume defects that typically form by the clustering of vacancies in face-centred cubic (FCC) metals. Here, we report a dislocation-based mechanism of SFT formation initiated from the semi-coherent interfaces of Cu–Al nanoscale multilayered metals subjected to out-of-plane tension. Our molecular dynamics simulations show that Shockley partials are first emitted into the Cu interlayers from the dissociated misfit dislocations along the Cu–Al interface and interact to form SFTs above the triangular intrinsic stacking faults along the interface. Under further deformation, Shockley partials are also emitted into the Al interlayers and interact to form SFTs above the triangular FCC planes along the interface. The resulting dislocation structure comprises closed SFTs within the Cu interlayers which are tied across the Cu–Al interfaces to open-ended SFTs within the Al interlayers. This unique plastic deformation mechanism results in considerable strain hardening of the Cu–Al nanolayered metal, which achieves its highest tensile strength at a critical interlayer thickness of ~4 nm corresponding to the highest possible density of complete SFTs within the nanolayer structure.     

Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy: molecular dynamic simulations

The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and Ni₃Al, the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation. The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γ' interface and Ni₃Al and H impurity on the glide plane can obstruct the glide of misfit dislocation, which is beneficial to improving the mechanical properties of Ni based superalloys.     

Interactions of dislocations with disconnections in fcc metallic nanolayered materials

Embedded-atom method potentials and atomistic models of coherent (010) interfaces were used to study slip across interfaces in cube-on-cube oriented Cu/Ni nanolayered materials. (111) disconnections form during slip across Cu–Ni interfaces and become significant barriers to continued deformation. A significant barrier exists for the flat coherent interface owing to the large coherency stresses in the Cu/Ni layers that must be overcome by applied stresses but, once these have been overcome, interface transection occurs readily. A disconnection adds an additional barrier because of a residual dislocation with a Burgers vector magnitude equal to the difference between b _Cu and b _Ni. This barrier depends on the position of the disconnection relative to the glide plane of the transecting glide dislocation and on the disconnection height. Disconnections cause work hardening that prevents shear band formation during deformation and encourages homogeneous shear processes. Disconnection energies are shown to be relatively small and to depend on the disconnection type and size.     

Bulk interfaces in a Ni-rich Ni-Au alloy investigated by high-resolution Z-contrast imaging

Interfaces between Au-rich precipitates and the Ni-rich matrix in a decomposed Ni-10 at.% Au alloy were investigated by low-magnification and high-resolution Z-contrast imaging. During aging at 923 K, the originally single crystalline sample decomposed and recrystallized resulting in a microstructure consisting of subgrains separated by small-angle grain boundaries. These small-angle grain boundaries are decorated by Au-rich precipitates. The interfaces between the Au-rich precipitates and the Ni-rich matrix were characterized with respect to the orientation relationship between precipitates and matrix, misfit dislocations and concentration gradients. Two transformation modes were identified that are involved in the decomposition of bulk Ni-rich Ni–Au alloys. While in the first mode the interface is semi-coherent, in the second mode the interface corresponds to an incoherent twin boundary. It is further shown that strain fields around misfit dislocations can result in systematic errors in the determination of the concentration gradients across interfaces between precipitates and matrix.     

初始压入位置对Ni基单晶合金纳米压痕影响研究

针对Ni基单晶合金建立初始压入γ 相的γ /γ' 模型和初始压入γ'相的γ'/γ 模型, 采用分子动力学方法模拟金刚石压头压入两种模型的纳米压痕过程, 计算两种模型[001]晶向硬度. 采用中心对称参数分析两种模型(001)相界面错配位错对纳米压痕过程的影响. 结果显示: 弛豫后, 两种模型(001)相界面错配位错形式不同, 其中γ'/γ 模型(001)相界面错配位错以面角位错形式存在; 压入深度在0.930 nm 之前, 两种模型(001)相界面错配位错变化不大, 压入载荷-压入深度及硬度-压入深度曲线较符合; 压入深度在0.930 nm之后, γ'/γ 模型(001)相界面错配位错长大很多, 导致相同压入深度时γ'/γ 模型比γ /γ'模型压入载荷和硬度计算结果小; 压入深度在2.055 nm之后, γ /γ'模型(001)相界面错配位错对γ 相中位错进入γ'相有阻碍作用, 但仍有部分位错越过(001) 相界面进入γ' 相中, γ'/γ 模型(001)相界面处面角位错对γ' 相中位错进入γ 相有更明显的阻碍作用, 几乎无位错越过(001) 相界面进入γ 相中, 面角位错的强化作用更明显, 所以γ'/γ 模型比γ /γ'模型压入载荷上升速度快.