Molecular dynamics simulation of stress and grain evolution

A three-dimensional molecular dynamics simulation is carried out to study the evolution of grains and stresses during the deposition of atoms on the (100) plane of a fcc regular crystal, using the cubic system with x–y periodic boundary conditions. At the bottom an atomic surface and at the top a reflecting wall are assumed. Atoms in the system interact via the Lennard–Jones potential. During simulation the films grow according to the Volmer–Weber mode and exhibit specific shape of the stress curves. When the film becomes continuous, the stress during the growth possesses a maximum value, but later new grain boundaries are formed. Individual atoms in the grain boundaries generate compressive stress in the films.     

Origin of compressive residual stress in polycrystalline thin films

We present a model for compressive stress generation during thin film growth in which the driving force is an increase in the surface chemical potential caused by the deposition of atoms from the vapor. The increase in surface chemical potential induces atoms to flow into the grain boundary, creating a compressive stress in the film. We develop kinetic equations to describe the stress evolution and dependence on growth parameters. The model is used to explain measurements of relaxation when growth is terminated and the dependence of the steady-state stress on growth rate.     

Grain-boundary anelastic relaxation and non-equilibrium dilution induced by compressive stress and its kinetic simulation

Grain boundaries are known to be sources and sinks for bulk vacancies, but the exchange that occurs between the grain boundary and the bulk under a low stress is still obscure. In the present paper, it is shown that grain boundaries may act as sources to emit vacancies when an anelastic deformation occurs under a compressive stress. These emitted supersaturated vacancies are combined with solute atoms to form complexes. Solute non-equilibrium grain-boundary dilution may be induced by the diffusion of complexes away from the boundary. An equation of solute concentration at grain boundary is derived under stress equilibrium during its anelastic relaxation. Furthermore, kinetic equations are also established to describe the non-equilibrium grain-boundary dilution. Additionally, an attempt is made to simulate experimental data to justify the present model.     

硅油基底表面铁薄膜的生长机理及表面有序结构

利用直流溅射方法在液体基底(硅油)表面成功制备出金属铁薄膜系统，研究了其生长机理及特征的表面有序结构.实验发现铁薄膜的生长过程与液相基底表面非磁性金属薄膜的情况类似，基本服从二阶段生长模型.连续铁薄膜中可观测到尺寸巨大的圆盘形有序结构，其生长演化与溅射功率、沉积时间和真空环境中的生长时间等实验条件密切相关.实验证明，此类有序结构是在薄膜内应力作用下，铁原子及原子团簇在液体表面自由扩散迁移，并最终在硅油基底表面某些区域成核凝聚所致.在较大溅射功率和沉积时间条件下，圆盘外部区域的铁薄膜中形成周期分布的波纹褶皱，其波长约为10 μm，波峰基本与圆盘的边界平行.进一步研究表明：在沉积过程中，由于沉积铁原子的局域能量作用，导致硅油的表面层结构发生改变而形成一聚合物层；在随后的冷却过程中，聚合物层的强烈收缩使铁薄膜处于很大的压应力场中，促使薄膜起皱形成波纹结构. 关键词： 液体基底 铁薄膜 生长机理 有序结构     

Deformation behaviour of body centered cubic iron nanopillars containing coherent twin boundaries

Molecular dynamics simulations were performed to understand the role of twin boundaries on deformation behaviour of body-centred cubic (BCC) iron (Fe) nanopillars. The twin boundaries varying from 1 to 5 providing twin boundary spacing in the range 8.5–2.8 nm were introduced perpendicular to the loading direction. The simulation results indicated that the twin boundaries in BCC Fe play a contrasting role during deformation under tensile and compressive loadings. During tensile deformation, a large reduction in yield stress was observed in twinned nanopillars compared to perfect nanopillar. However, the yield stress exhibited only marginal variation with respect to twin boundary spacing. On the contrary, a decrease in yield stress with increase in twin boundary spacing was obtained during compressive deformation. This contrasting behaviour originates from difference in operating mechanisms during yielding and subsequent plastic deformation. It has been observed that the deformation under tensile loading was dominated mainly by twin growth mechanism. On the other hand, the deformation was dominated by nucleation and slip of full dislocations under compressive loading. The twin boundaries offer a strong repulsive force on full dislocations resulting in the yield stress dependence on twin boundary spacing. The occurrence of twin–twin interaction during tensile deformation and dislocation–twin interaction during compressive deformation has been discussed.     

Boundaries between square-shaped,nitrogen-adsorbed islands on Cu(001): Two relief mechanisms of the stress induced by atomic adsorbates

We have performed a scanning tunneling microscopy study on a grid-like mesoscopic pattern formed by nitrogen adsorption on a Cu(001) surface. Two types of boundaries are present between square-shaped N-adsorbed islands: a fine straight line of monoatomic width (“monoatomic line”) and a bare Cu(001) belt of several atoms wide (“multiatomic belt”). The boundary type depends on whether c(2 × 2) protrusions in neighboring islands are aligned in-phase or out-of-phase across the boundary. Considering that an adsorbed N atom prefers to be coordinated by four Cu atoms on a plane and that the topmost Cu layer is expanded by 2–3% by N adsorption, we propose the missing-Cu-atom model for a monoatomic line where a single Cu row is ejected by a compressive stress exerted from neighboring N-islands. The reconstruction maintains the planar 4-fold coordination of Cu atoms to an N atom in the case of in-phase alignment, and relieves the N-induced compressive stress very efficiently. Whereas, the Cu row ejection would destroy the stable local structure in the out-of-phase case. The N-induced compressive stress is relieved in the other mechanism where it is compensated with a tensile stress in a bare Cu(001) region. The region is imaged as a multiatomic belt. The above models for a monoatomic line and a multiatomic belt explain well various features observed in the grid pattern. Moreover, the missing-Cu-atom model rationalizes the attractive interaction between N-islands which was difficult to understand in a traditional, elasticity-based view on the self-organization.     

稀土对镁合金应力腐蚀影响电子理论研究

建立了镁合金纯净晶界及其析出Mg₁₇Al₁₂相的晶界原子集团，应用实空间的递归方法计算了铝、稀土元素在晶界的偏聚能，晶界处铝、稀土原子间相互作用能和不同体系的费米能级.讨论了铝、稀土在晶界的偏聚行为，铝、稀土原子间的相互作用与有序化的关系及稀土对镁合金晶间应力腐蚀影响的物理本质.研究发现：铝、稀土原子偏聚于晶界；铝原子间相互排斥，在晶界区形成有序相Mg₁₇Al₁₂，稀土原子间互相吸引，形成原子团簇；稀土原子团吸引铝原子，使铝原子渗入稀土团簇中，形成稀土化合物.因此，稀土具有抑制铝在晶界形成导致应力腐蚀的阴极相Mg₁₇Al₁₂的作用，提高镁合金的晶间应力腐蚀抗力. 关键词： 电子理论 镁合金 应力腐蚀 稀土     

Grain boundaries of nanocrystalline materials – their widths, compositions, and internal structures

Nanocrystalline materials contain many atoms at and near grain boundaries. Sufficient numbers of Mössbauer probe atoms can be situated in grain boundary environments to make a clear contribution to the measured Mössbauer spectrum. Three types of measurements on nanocrystalline materials are reported here, all using Mössbauer spectrometry in conjunction with X-ray diffractometry, transmission electron microscopy, or small angle neutron scattering. By measuring the fraction of atoms contributing to the grain boundary component in a Mössbauer spectrum, and by knowing the grain size of the material, it is possible to deduce the average width of grain boundaries in metallic alloys. It is found that these widths are approximately 0.5 nm for fcc alloys and slightly larger than 1.0 nm for bcc alloys. Chemical segregation to grain boundaries can be measured by Mössbauer spectrometry, especially in conjunction with small angle neutron scattering. Such measurements on Fe-Cu and Fe₃Si-Nb were used to study how nanocrystalline materials could be stabilized against grain growth by the segregation of Cu and Nb to grain boundaries. The segregation of Cu to grain boundaries did not stabilize the Fe-Cu alloys against grain growth, since the grain boundaries were found to widen and accept more Cu atoms during annealing. The Nb additions to Fe₃Si did suppress grain growth, perhaps because of the low mobility of Nb atoms, but also perhaps because Nb atoms altered the chemical ordering in the alloy. The internal structure of grain boundaries in nanocrystalline materials prepared by high-energy ball milling is found to be unstable against internal relaxations at low temperatures. The Mössbauer spectra of the nanocrystalline samples showed changes in the hyperfine fields attributable to movements of grain boundary atoms. In conjunction with SANS measurements, the changes in grain boundary structure induced by cryogenic exposure and annealing at low temperature were found to be somewhat different. Both were consistent with a sharper density gradient between the crystalline region and the grain boundary region.     

通过Ta，Al的添加改进纳米晶FeXN薄膜的结构和磁性

在本次工作中，制备了纳米晶FeAlN和FeTaN薄膜。虽然两种膜都展示了软磁性，但是观察到了不同的单轴各向异性。微结构的测量揭示了Ta的添加导致了N的更高溶解度，并且导致了更大的晶格膨胀和更大的压缩应力。单轴各向异性来源于N原子在a－Fe点阵中的各向异性分布。Al更容易与N发生反应，所以FeAlN膜中的a－Fe比FeTaN中的要纯，并且其应力是张应力。两种薄膜不同的各向异性可以由它们不同的微结构来解释。     

Temperature-dependent texture, stress and resistivity in melt spun Cu0.95Co0.05 ribbon

Ribbon samples of Cu_0.95Co_0.05 were prepared by melt spinning method to perform systematic investigations on structure and transport properties as a function of annealing temperature. X-ray diffraction study shows that the ribbon is polycrystalline with a strong 2 0 0 texture along the surface normal of the as-quenched Cu_0.95Co_0.05 ribbon and the degree of texture is enhanced upon annealing. The compressive stress, which relaxes upon annealing, is observed in as-quenched ribbon. The resistivity, which is higher in as-quenched ribbon, decreases toward the bulk value of Cu upon annealing. The compressive stress and higher resistivity in as-quenched ribbon are attributed to the incorporation of Co atoms/particles in Cu matrix. The decrement of the stress and resistivity upon annealing is due to the precipitation of Co atoms from the Cu matrix, segregating as Co or Co-rich Cu grains as observed from the transmission electron microscopy measurements.     

Intrinsic stress analysis of sputtered carbon film

Intrinsic stresses of carbon films deposited by direct current （DC） magnetron sputtering were investigated. The bombardments of energetic particles during the growth of films were considered to be the main reason for compressive intrinsic stresses. The values of intrinsic stresses were determined by measuring the radius of curvature of substrates before and after film deposition. By varying argon pressure and target-substrate distance, energies of neutral carbon atoms impinging on the growing films were optimized to control the intrinsic stresses level. The stress evolution in carbon films as a function of film thickness was investigated and a void-related stress relief mechanism was proposed to interpret this evolution.     

Creating and destroying vacancies in solids and non-equilibrium grain-boundary segregation

Determining how the vacancies in excess of equilibrium concentration are created and destroyed in solids is crucial for understanding many of their physical characteristics and processes. Grain boundaries are known to be sources and sinks for bulk vacancies, but the exchange that will occur between the grain boundary and the bulk under a stress is still obscure. In the present paper, we show that grain boundaries will work as sources to emit vacancies when a compressive stress is exerted on them and as sinks to absorb vacancies when a tensile stress is exerted. At the same time, this physical process will produce solute non-equilibrium grain-boundary segregation and dilution. A set of kinetic equations is established to describe this physical process. Additionally an attempt has been made to simulate the experimental data with the kinetic equations to justify the physical process.     

The structural properties of Al doped ZnO films depending on the thickness and their effect on the electrical properties

In this study, the structural and electrical properties of AZO films with different film thickness deposited by r.f. magnetron sputtering were interpreted in relation with film growth process. The result shows that the grain size increases during film growth, which is accompanied by decrease of compressive stress, indicating the enhancement of crystallinity. The relationship between grain size and compressive stress follows the same tendency for the samples regardless of deposition temperature, which implies the strong dependencies between the grain size and the compressive stress. The XPS analysis shows that the defects such as chemisorbed oxygen and segregated Al₂O₃ cluster at grain boundary are reduced with increase of film thickness or deposition temperature, leading to increase of carrier concentration and mobility. The mobility increase is accompanied by grain size increase and compressive stress reduction, indicating the influences of grain boundary and crystallinity on the mobility.     

Change of sign of the magnetostriction of iron under compressive stress

A spectacular change of sign of the magnetostriction of carefully annealed polycrystalline iron rods is observed by applying a compressive stress as small as 200 g mm^-2. This effect is interpreted in terms of the displacement of the 90° domain boundaries.     

Compressive stress in polycrystalline volmer-weber films

The Volmer-Weber mode for growing polycrystalline films, which comprises island, network, and channel stages before the films become continuous, is well known for its complex stress behavior with compressive and tensile stress alternating in the initial three growth stages. Recently, two new mechanisms for the compressive stress have been proposed [Phys. Rev. Lett. 88, 156103 (2002); 89, 126103 (2002)], which account for the reversibility of stress generation and relaxation. We show that the two mechanisms play only minor roles for the development of compressive stress, which is confirmed to be due to capillarity effects in the precoalescence stage.     

掺杂CVD金刚石薄膜的应力分析

在不同实验条件下，用微波等离子体化学气相沉积(MPCVD)技术在Si基体上制备了S掺杂和B-S共掺杂CVD金刚石薄膜，利用X射线衍射仪和拉曼光谱仪研究掺杂对CVD金刚石薄膜的应力影响.研究结果发现，随着S掺杂浓度的增加，薄膜中sp²杂化碳含量和缺陷增多，CVD金刚石薄膜压应力增加；小尺寸的B原子与大尺寸的S原子共掺杂时，微量B的加入改变了CVD金刚石薄膜的应力状态，共掺杂形成B-S复合体进入金刚石晶体后降低金刚石晶体的晶格畸变程度，减少S原子在晶界上偏聚数量和晶体中非金刚石结构相含量，降低由于杂质、缺陷及sp²杂化碳含量产生的晶格畸变和薄膜压应力，提高晶格完整性. 关键词： 金刚石薄膜 掺杂 应力     

氦泡在bcc钨中晶界处成核长大的分子动力学模拟

钨(W)是潜在的聚变堆面向等离子体材料.聚变反应中产生的氦(He)不溶于金属W,并在其中易聚集形成He泡,使W基体发生脆化,从而导致W基体的性能发生退化.在前人工作的基础上,本文采用分子动力学研究了He泡在单晶bcc-W中以及bcc-W中∑3[211](110)和∑9[110](411)晶界处He泡形核长大初期的演化过程.结果发现,晶界处He泡的长大机制和单晶W中有所不同.单晶W中He泡通过挤出位错环促进长大.而He泡在∑3[211](110)晶界处的长大机制为:首先挤出并发射少量自间隙W原子,而后挤出1/2⟨111⟩位错线,随后,该位错线会沿晶界面上[111]方向迁移出去;在∑9[110](411)晶界处,He泡在我们的模拟时间尺度范围内没有观察到W自间隙子的发射和位错的挤出.     

Effect of the character of high-angle grain boundaries on segregation: An elastic model

We introduce a model for high-angle grain boundaries in the form of a two-dimensional array of compressive forces. Segregation profiles driven by the stress field around the boundary are calculated for several levels of translational order. We find an enhancement of segregation with increasing degree of translational disorder, in agreement with experimental observations.     

Effect of grain size and arrangement on dynamic damage evolution of ductile metal

Plate-impact experiments have been carried out to examine the effect of grain size and grain arrangement on the damage evolution of ultrapure aluminum. Two groups of samples, "cross-cut" and "longitudinal-cut," are obtained from the rolled aluminum rod along different directions. The peak compressive stress is approximately 1.25 GPa-1.61 GPa, which can cause incipient spall damage that is correlated to the material microstructure. The metallographic analyses of all recovered samples show that nearly all damage nucleates at the grain boundaries, especially those with larger curvature. Moreover, under lower shock stress, the spall strength of the "longitudinal-cut" sample is smaller than that of the "crosscut" sample, because the different grain sizes and arrangement of the two samples cause different nucleation, growth, and coalescence processes. In this study, the difference in the damage distribution between "longitudinal-cut" and "cross-cut" samples and the causes for this difference under lower shock-loading conditions are also analyzed by both qualitative and semi-quantitative methods. It is very important for these conclusions to establish a reasonable and perfect equation of damage evolution for ductile metals.     

Phase-field simulations of magnetic field-induced strain in Ni2MnGa ferromagnetic shape memory alloy

The magnetization and magnetic field-induced strain behavior of the ferromagnetic shape memory alloy, Ni₂MnGa, under constant compressive stress were studied using the phase-field method. Based on the evolving magnetic domain and martensitic structures, we analyzed the cycling effect, magnetization hysteresis, strain recoveries, and coupling between the domain wall and martensite twin boundaries. We compared the switching behavior of single variant and multivariant martensite structures. We observed three types of magnetic field-induced strain mechanisms, depending on the magnitude of the applied compressive stress. The study revealed that the martensite microstructure of the magnetic shape memory alloy plays an important role in magnetization and strain evolution during loading and unloading of an external magnetic field under different stress conditions. The results are compared with existing experimental observations.