Incipient plasticity and voids nucleation of nanocrystalline gold nanofilms using molecular dynamics simulation

In this study, the incipient plasticity and voids nucleation of nanocrystalline gold were investigated using a molecular dynamics simulation. The effects of mean grain size and temperature were evaluated in terms of the material's stress-strain diagram, Young's modulus, yield strength, common-neighbor analysis, slip vectors, and deformation behaviors. From the stress-strain diagram, at 300?K, the maximum stress value corresponding to a grain size of 3.2?nm was much lower and the stress curve was clearly different from those corresponding to other grain sizes. Young's modulus increased with increasing mean grain size. The inverse Hall–Petch relation was observed. The slip was the main deformation behavior at a mean grain size of 3.2?nm. Moreover, the internal stress was more pronounced with increasing temperature. At 700?K, the main deformation area range was concentrated in the lattice at the middle of the samples, resulting in an almost force–induced structural transformation phenomenon in the middle. Void damage occurred at the junction of three–grain boundaries during the tensile process. With decreasing mean grain size, the less internal differential slip was generated under the same temperature and strain conditions.     

晶体相场法模拟纳米晶材料反霍尔-佩奇效应的微观变形机理

采用晶体相场模型模拟获得了平均晶粒尺寸从11.61–31.32 nm的纳米晶组织, 研究了单向拉伸过程纳米晶组织的强化规律的微观变形机理. 模拟结果表明: 晶粒转动、晶界迁移等晶间变形行为是纳米晶材料的主要微观变形方式, 纳米晶尺寸减小, 有利于晶粒转动, 使屈服强度降低, 显示出反霍尔-佩奇效应.当纳米晶较小时, 变形量超过屈服点达到4%, 位错运动开启, 其对变形的直接贡献有限, 主要通过改变晶界结构而影响变形行为, 位错运动破坏三叉晶界, 引发晶界弯曲, 促进晶界迁移. 随纳米晶增大, 晶粒转动困难, 出现晶界锯齿化并发射位错的现象. 关键词： 晶体相场 纳米晶 反霍尔-佩奇效应 微观变形     

Nanocrystalline gold with small size: inverse Hall–Petch between mixed regime and super-soft regime

ABSTRACT

Molecular dynamics simulations were used to study the atomic mechanisms of deformation of nanocrystalline gold with 2.65–18?nm in grain size to explore the inverse Hall–Petch effect. Based on the mechanical responses, particularly the flow stress and the elastic-to-plastic transition, one can delineate three regimes: mixed (10–18?nm, dislocation activities and grain boundary sliding), inverse Hall-Petch (5–10?nm, grain boundary sliding), and super-soft (below 5?nm). As the grain size decreases, more grain boundaries present in the nanocrystalline solids, which block dislocation activities and facilitate grain boundary sliding. The transition from dislocation activities to grain boundary sliding leads to strengthening-then-softening due to grain size reduction, shown by the flow stress. It was further found that, samples with large grain exhibit pronounced yield, with the stress overshoot decrease as the grain size decreases. Samples with grain sizes smaller than 5?nm exhibit elastic-perfect plastic deformation without any stress overshoot, leading to the super-soft regime. Our simulations show that, during deformation, smaller grains rotate more and grow in size, while larger grains rotate less and shrink in size.     

Effect of grain size dispersion on the strength and plasticity of nanocrystalline metals

The effect of the dispersion of the grain size distribution on the yield stress, ultimate stress, and uniform strain of nanocrystalline metals is analyzed theoretically. It is shown that, as the grain size dispersion increases, the degree of grain boundary hardening (Hall-Petch effect) of nanocrystalline materials decreases, the onset of the grain boundary softening (inverse Hall-Petch effect) shifts to smaller nanograin sizes, and the uniform strain at which necking occurs increases.     

Production, structure, and microhardness of nanocrystalline Ni-Mo-B alloys

Radiography, differential scanning calorimetry, luminescence and high-resolution electron microscopy are used to study the production, nanocrystalline structure, stability, and microhardness of alloys from the Ni-Mo-B system containing from 27 at. % to 31.5 at. % Mo and 10 at. % B. All studies of these alloys indicated that annealing at 600 °C leads to the creation of a granular phase consisting of FCC nanocrystallites with average grain sizes of 15–25 nm, depending on the chemical composition of the alloy. Annealing these nanocrystalline samples isothermally at a temperature of 600 °C has no appreciable effect on the grain size. Structurally, the nanocrystalline phase consists of grains of an FCC solid solution of Mo and B in Ni, dispersed in an amorphous matrix that isolates them from one another. The lattice parameters of the FCC nanocrystallites depend on the alloy composition and the duration of their isothermal anneal. Within this latter time, molybdenum and boron atoms diffuse from the FCC solid-solution lattice into the surrounding amorphous matrix. The stability of the nanocrystalline structure is determined by the thermal stability of the amorphous matrix, whose crystallization temperature increases with the isothermal annealing time due to enrichment by boron and molybdenum. As the structure forms, the alloy becomes harder as the nanocrystalline grains grow in size. This relation between hardness and grain size, which is opposite to the Hall-Petch law, is explained by hardening of the amorphous matrix due to changes in its chemical composition. Fiz. Tverd. Tela (St. Petersburg) 40, 10–16 (January 1998)     

Mechanical properties of nanocrystalline copper under thermal load

The material properties of nanocrystallines are known to generally have a strong dependence on their nanoscale morphology, such as the grain size. The Hall-Petch effect states that the mechanical strength of nanocrystalline materials can vary substantially for a wide range of grain sizes; this is attributed to the competition between intergranular and intragranular deformations. We employed classical molecular dynamics simulations to investigate the morphology-dependent mechanical properties of nanocrystalline copper. The degradation of material properties under thermal load was investigated during fast strain rate deformation, particularly for the grain size. Our simulation results showed that the thermal load on the nanocrystalline materials alters the grain-size behavior of the mechanical properties.     

Study of the effects of grain size on the mechanical properties of nanocrystalline copper using molecular dynamics simulation with initial realistic samples

Abstract

Molecular dynamics simulations have been performed to study the mechanical properties of a columnar nanocrystalline copper with a mean grain size between 9.0 and 24 nm. A melting–cooling method has been used to generate the initial samples: this method produces realistic samples that contain defects inside the grains such as dislocations and vacancies. The results of uniaxial tensile tests applied to these samples reveal the presence of a critical mean grain size between 16 and 20 nm, for which there is an inversion of the conventional Hall–Petch relation. The principal mechanisms of deformation present in the samples correspond to a combination of dislocations and grain boundary sliding. In addition, this analysis shows the presence of sliding planes generated by the motion of perfect edge dislocations that are absorbed by grain boundaries. It is the initial defects present inside the grains that lead to this mechanism of deformation. An analysis of the atomic configurations further shows that nucleation and propagation of cracks are localised on the grain boundaries especially on the triple grains junctions.     

Temperature dependence of sound velocities in TTF-TCNQ

Measurements of a and b axis sound velocities in TTF-TCNQ single crystals are presented from 0–300K. The Young's modulus is larger in the a than in the b direction. The temperature dependence of the velocity is compared with heat capacity and thermal expansion data. A 1.5% increase in the velocity below 52K is attributed to the freezing out of the conduction electrons.     

Elastic moduli and internal friction of nanocrystalline Pd and PdSi as a function of temperature

Resonant ultrasound spectroscopy was used to study the elastic constants and internal friction of two nanocrystalline palladium samples over the temperature range 3–300 K. The first material, nc-Pd, had a grain size of 80–100 nm and a density 93% of that of single-crystal bulk palladium. The second material, nc-PdSi containing 0.5 at.% Si, had a grain size of 15–22 nm and a density 97% of the single-crystal value. The bulk and shear moduli were significantly reduced in the nc-Pd material from that expected based on single-crystal data, the effect being greater for the bulk modulus. The moduli of nc-PdSi were reduced 4–5% from that based on crystalline Pd. As compared to previous reports of the elastic moduli of nanocrystalline palladium (grain size 5–15 nm) the present values for the larger-grained nc-Pd are comparable, but the present values for the smaller-grained nc-PdSi are considerably higher. An internal friction peak and a modulus defect were found in the nc-Pd material, but not in the nc-PdSi material. These effects are attributed to a relaxation process at the grain boundaries. The temperature dependence of the moduli is similar to that of crystalline palladium and is strongly influenced by electronic effects.     

THE INFLUENCE OF GRAIN SIZE AND TEMPERATURE ON THE MECHANICAL DEFORMATION OF NANOCRYSTALLINE MATERIALS: MOLECULAR DYNAMICS SIMULATION

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.     

Structure and Properties of Nanocrystalline Zinc Films

We have developed a unique processing technique to fabricate Zinc (Zn) nanocomposites with controlled microstructures. In this method, pulsed laser deposition of Zn in conjunction with a few monolayers of tungsten (W) is used to control the grain size of nanocrystalline composites. The grain size of Zn was controlled by the amount of Zn and the substrate temperature. The Zn islands of lower surface energy nucleate on W-layer of high surface energy, which is also insoluble in Zn resulting in lower interfacial energy. Using this approach, we have fabricated nanocomposites of grain sizes ranging from 30nm down to 6nm. The hardness of these nanocrystalline films increases with the decrease in grain size, following approximately Hall–Petch relationship. The most interesting observation is the decrease in hardness below a critical size, which is explained on the basis of grain boundary deformation/sliding. The role of W in grain boundary deformation is of particular interest in strengthening and stabilizing the nanocrystalline composites. The potential of this technique to attain even lower grain sizes is discussed.     

Disclination Mechanism of Plastic Deformation of Nanocrystalline Materials

A model describing mechanical behaviour of nanocrystalline materials (NC) obtained by crystallization from amorphous precursor is presented. In the framework of this model a structure of such NCs is represented as a composite consisting of amorphous matrix and absolutely rigid inclusions corresponding to crystalline phase. Dependencies of stress concentration coefficient and yield stress of NCs on the average grain size are obtained. It is shown that the dependence of the yield stress has a point of inflection at the critical grain size in the range of 20–25 nm and is inverse to the Hall-Petch relationship at grain sizes smaller than the critical one. The model predicts a formation of a superlattice from disclinations located in triple junctions of grains on the stage of NC plastic flow. A process of the plastic flow of NC's amorphous matrix and amorphous metallic alloys is described as a go-ahead mechanism of dislocation movement, which includes emission, absorption and reemission of dislocations by disclinations.     

Thermodynamic,elastic, elastic anisotropy and minimum thermal conductivity of β-GaN under high temperature

The thermodynamic, elastic, elastic anisotropy and minimum thermal conductivity of β-GaN are investigated at ambient pressure and high temperature by using first-principles calculations method with the ultrasoft psedopotential scheme. The elastic constants calculations reveal β-GaN is mechanically stability at ambient pressure and high temperature. The elastic modulus (Poisson's ratio, shear modulus and Young's modulus) decreases with increasing temperature. The calculations of anisotropy show that β-GaN has a larger elastic anisotropy in Poisson's ratio, shear modulus, Young's modulus and Zener anisotropy index. In addition, when the temperature increases from 0 to 1500 K, the elastic anisotropy decreases for β-GaN. The quasi-harmonic Debye model is successfully applied to determine the thermodynamic properties at different pressures and temperatures. Using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature, Grüneisen parameter, the heat capacity, adiabatic bulk modulus, and the thermal expansion coefficients of β-GaN are predicted under high temperature and high pressure.     

Electrodeposition of nanocrystalline Zn-Ni alloy from alkaline glycinate bath containing saccharin as additive

Nanocrystalline Zn-Ni (crystallite sizes 13-68 nm) alloy coatings were produced from an alkaline glycinate bath containing saccharin as additive. X-ray diffraction (XRD) was used to determine the phase composition and average crystallite size of nanocrystalline Zn-Ni alloy coatings. The average grain size of a deposit was also studied by transmission electron microscopy (TEM). The effects of saccharin concentration and current density on the crystallite size and surface roughness of the coatings were studied. Crystallite size and average surface roughness were diminished as a result of increasing saccharin concentration. Scanning electron microscopy (SEM) examination showed that coatings had a colony-like morphology and the colony size was increased with increasing current density. Microhardness testing was carried out in order to determine the degree of dependence of this mechanical property on the crystallite size. It was found that microhardness did not depend on crystallite size (Hall-Petch).     

Investigation of structural and electrical properties of NdFeO3 perovskite nanocrystalline

The permittivity, impedance and AC conductivity studies of NdFeO₃ perovskite nanocrystalline material were performed in the frequency range 1 kHz–100 kHz, and temperature range 100 K–320 K. The Sol–gel auto-combustion technique employed to synthesis NdFeO₃ perovskite compound. The X-ray diffraction (XRD) pattern of NdFeO₃ indicating the single-phase orthorhombic structure. The Scanning electron microscopy (SEM) image shows that the grains homogeneously spread throughout the surface morphology. The average grain size found to be 50 nm. The P–E loop suggests that the NdFeO₃ material is ferroelectric in nature. An impedance spectroscopy study suggests that the negative temperature coefficient of resistance (NTCR) behavior of the material. The conductivity spectrum follows the Jonscher's law.     

Plastic flow macrolocalization in aluminum and the Hall-Petch relation

The parameters of plastic deformation macrolocalization are compared to the parameters of the Hall-Petch relation for the flow stress in polycrystalline aluminum samples with a grain size of 0.008–5.000 mm. Two types of the dependence of the localized plastic deformation autowave length on the grain size and two versions of hardening according to the Hall-Petch relation are found in the grain size range under study. The boundary between these versions is shown to correspond to d ≈ 0.1 mm for both cases. A relation between localized plastic flow patterns and the Hall-Petch relation is revealed.     

The influence of grain size and texture on the Young's modulus of nanocrystalline nickel and nickel–iron alloys

Hardness and Young's modulus were measured by nanoindentation on a series of electrodeposited nanocrystalline nickel and nickel–iron alloys. Hardness values showed a transition from regular to inverse Hall–Petch behaviour, consistent with previous studies. There was no significant influence of grain size on the Young's modulus of nanocrystalline nickel and nickel–iron alloys with grain sizes greater than 20?nm. The Young's modulus values for nanocrystalline nickel and nickel–iron alloys for grain sizes less than 20?nm were slightly reduced when compared to their conventional (randomly oriented) polycrystalline counterparts. The observed trend with decreasing grain size was found to be consistent with composite model predictions that consider the influence of intercrystalline defects. However, there was some notable variability of the measured values when compared to the model predictions. Three theoretical relationships were used to characterise the anisotropic elastic behaviour of these materials. As a result, texture was also considered to have an influence on the measured Young's modulus and used to explain some of the observed variability for the entire grain size range (9.8–81?nm).     

Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He

Recently for the first time, a stable compound of He and Na (Na₂He) is predicted at high pressure. We explore the pressure-dependent elastic, mechanical and thermodynamic properties of this newly discovered Na₂He by using ab initio technique. The calculation presents good accordance between the theoretical and experimental lattice parameters. Though the most stable structure of Na₂He is found at 300?GPa, present study ensures the mechanical stability of this compound up to 500?GPa. The study of Cauchy pressure, Pugh's ratio, and Poisson's ratio implies the ductile manner of Na₂He up to 500?GPa. According to the value of Poisson's ratio the bonding force exists in Na₂He is central. The study of Zener anisotropy factor indicates that Na₂He is an anisotropic material but near at 300?GPa approximately isotropic nature of Na₂He is revealed. The study of the bulk modulus, shear modulus, Young's modulus and Vickers hardness implies that the hardness of Na₂He can be improved by applying external pressure. However, the Debye temperature, melting temperature and minimum thermal conductivity of Na₂He are also calculated and discussed at different pressures.     

纳米多晶铜的超塑性变形机理的分子动力学探讨

在聚能装药爆炸压缩形成射流的过程中, 伴随着金属药型罩的晶粒细化, 从原始晶粒30-80 μm细化到亚微米甚至纳米量级, 从微观层面研究其细化机理和动态超塑性变形机理具有很重要的科学意义. 采用分子动力学方法模拟了不同晶粒尺寸下纳米多晶铜的单轴拉伸变形行为, 得到了不同晶粒尺寸下的应力-应变曲线, 同时计算了各应力-应变曲线所对应的平均流变应力. 研究发现平均流变应力最大值出现在晶粒尺寸为14.85 nm时. 通过原子构型显示, 给出了典型的位错运动过程和晶界运动过程, 并分析了在不同晶粒尺寸下纳米多晶铜的塑性变形机理. 研究表明: 当晶粒尺寸大于14.85 nm时, 纳米多晶铜的变形机理以位错运动为主; 当晶粒尺寸小于14.85 nm时, 变形机理以晶界运动为主, 变形机理的改变是纳米多晶铜出现软化现象即反常Hall-Petch关系的根本原因. 通过计算结果分析, 建立了晶粒合并和晶界转动相结合的理想变形机理模型, 为研究射流大变形现象提供微观变形机理参考.     

Microstructure and magnetic characteristics of nanocrystalline Ni0.5Zn0.5 ferrite synthesized by a spraying-coprecipitation method

Nanocrystalline Ni0.5Zn0.5 ferrite with average grain sizes ranging from 10 to 100 nm is prepared by using a spraying-coprecipitation method. The results indicate that the nanocrystalline Ni0.5Zn0.5 ferrite is ferromagnetic without the superparamagnetic phenomenon observed at room temperature. Specific saturation magnetization of nanocrystalline Nio.sZno.5 ferrite increases from 40.2 to 75.6 emu/g as grain size increases from 11 to 94nm. Coercivity of nanocrystalline Ni0.5Zn0.5 ferrite increases monotonically when d 〈 62 nm.The relationship between the coercivity and the mean grain size is well fitted into a relation Hc - d^3. A theoretically evaluated value of the critical grain size is 141nm larger than the experimental value 62nm for nanocrystalline Ni0.5Zn0.5 ferrite. The magnetic behaviour of nanocrystalline Ni0.5Zn0.5 ferrite may be explained by using the random anisotropy theory.