镍基单晶高温合金界面位错网在剪切载荷作用下的演化

运用分子动力学方法,研究了镍基单晶高温合金γ/γ' 相界面错配位错网在剪切载荷作用下的演化特征.结果表明:(100),(110) 和 (111) 三种相界面形成的位错网在载荷作用下有不同形式和不同程度的损伤,其变形和损伤随温度的增加而增加.在相同的剪切载荷和温度作用下,(100) 相界面形成的正方形位错网最稳定. 关键词： 镍基单晶高温合金 界面位错网 分子动力学     

镍基单晶高温合金γ/γ′（001）相界面上原子构型的分子动力学研究

用分子动力学方法研究了镍基单晶高温合金γ/γ′（001）相界面上三种各具特征的原子堆垛结构. 能量学计算发现，存在最优构型，动力学模拟显示不同构型的界面弛豫后，在相界面上都“成对”出现刃型错配位错. 相关计算表明体系能量、界面形成能及弛豫能都依赖于界面原子堆垛特征，而几何特征则具共性，即不同原子构型的界面具有同一的应力释放模式.     

镍基单晶高温合金γ/γ′（001）相界面上原子构型的分子动力学研究

用分子动力学方法研究了镍基单晶高温合金γ/γ′（001）相界面上三种各具特征的原子堆垛结构. 能量学计算发现，存在最优构型，动力学模拟显示不同构型的界面弛豫后，在相界面上都“成对”出现刃型错配位错. 相关计算表明体系能量、界面形成能及弛豫能都依赖于界面原子堆垛特征，而几何特征则具共性，即不同原子构型的界面具有同一的应力释放模式.     

Si材料中60°位错的分子动力学研究

本文使用Stillinger-Weber势函数和周期性边界条件,通过在原子尺度上的分子动力学计算研究了60°位错的位错心能量和运动情况.首先提出了相对简单的建立位错偶极子的新方法.在此基础上,借助于最近得到的对周期性映像作用的评估理论,由不同大小的3维计算模型得到的位错心能量的平均值为0.43 eV,这一结果不同于先前文献中的报导.另一方面,为研究位错运动在较大温度和压力范围下的表现,提出了相应解决方法来避免位错心在高温模拟环境时测量的不精确性.模拟结果显示位错速度相对于温度的变化曲线表现为波动形式.而且,位错的速度随模拟温度的升高而降低,这一结果与声子拖拽模型相吻合.     

镍基单晶超合金Ni/Ni3Al晶界的分子动力学模拟

在镍基单晶超合金中，由于单晶Ni的晶格常数比单晶Ni₃Al的稍小，在Ni/Ni3Al晶界面 上必然要出现错配.采用分子动力学模拟了镍基单晶超合金的Ni/Ni₃Al晶界的结 构，考虑 了两个不同的初始模型，并进行了分子动力学弛豫.弛豫的结果均表明：由于晶格的差异形 成的错配能不是通过长程晶格错配的方式来释放，而是通过在局部区域形成位错的方式释放 的.由于Ni₃Al相周围Ni相环境的不同，形成的位错也有所不同. 关键词： 镍基单晶超合金 晶界 分子动力学模拟     

Molecular dynamics study of mosaic structure in the Ni-based single-crystal superalloy

The mosaic structure in a Ni-based single-crystal superalloy is simulated by molecular dynamics using a potential employed in a modified analytic embedded atom method. From the calculated results we find that a closed three-dimensional misfit dislocation network, with index of $\langle 011\rangle${\{}100{\}} and the side length of the mesh 89.6\,{\AA}, is formed around a cuboidal $\gamma '$ precipitate. Comparing the simulation results of the different mosaic models, we find that the side length of the mesh only depends on the lattice parameters of the $\gamma $ and $\gamma '$ phases as well as the $\gamma $/$\gamma '$ interface direction, but is independent of the size and number of the cuboidal $\gamma '$ precipitate. The density of dislocations is inversely proportional to the size of the cuboidal $\gamma '$ precipitate, i.e.~the amount of the dislocation is proportional to the total area of the $\gamma $/$\gamma '$ interface, which may be used to explain the relation between the amount of the fine $\gamma '$ particles and the creep rupture life of the superalloy. In addition, the closed three-dimensional networks assembled with the misfit dislocations can play a significant role in improving the mechanical properties of superalloys.     

A molecular dynamics study of the mechanical properties of h-BCN monolayer using a modified Tersoff interatomic potential

Using molecular dynamics (MD) simulations, we investigate the mechanical properties of hexagonal BCN monolayer, a newly synthesized two-dimensional material with an atom ratio of B/C/N = 1:1:1. The Tersoff potential is modified to get good agreement between predicted and measured fracture strengths of graphene. With this modified Tersoff potential, we perform extensive MD simulations to study the effect of temperature, strain rate and vacancy defect on the mechanical properties of h-BCN. It is found that h-BCN is a strong material with fracture strength of 81.4–93.5 GPa, albeit ∼35% lower than that of graphene. Similar to graphene, temperature has strong effect on the mechanical properties of h-BCN. As the temperature increases from 10 K to 1300 K, the fracture strength and strain of h-BCN drops by 55% and 62%, respectively. The strain rate is found to have a moderate effect. When the strain rate increases from 0.00002 to 0.0125 ps⁻¹, the fracture strength and strain of h-BCN increases 6.1% and 12%, respectively. As for the atomic defect, a very small concentration (0.028%) of vacancy in h-BCN is able to cause a 28% reduction in fracture strength and a 35.5% reduction in fracture strain. These findings have significance for its future applications in nanodevices.     

Molecular dynamics simulation of mechanical properties of nanocrystalline platinum: Grain-size and temperature effects

A series of molecular dynamics simulations has been carried out to study the mechanical properties of nanocrystalline platinum. The effects of average grain size and temperature on mechanical behaviors are discussed. The simulated uniaxial tensile results indicate the presence of a critical average grain size about 14.1 nm, for which there is an inversion of the conventional Hall-Petch relation at temperature of 300 K. The transition can be explained by a change of dominant deformation mechanism from dislocation motion for average grain size above 14.1 nm to grain boundary sliding for smaller grain size. The Young's modulus shows a linear relationship with the reciprocal of grain size, and the modulus of the grain boundary is about 42% of that of the grain core at 300 K. The parameters of mechanical properties, including Young's modulus, ultimate strength, yield stress and flow stress, decrease with the increase of temperature. It is noteworthy that the critical average grain size for the inversion of the Hall-Petch relation is sensitive to temperature and the Young's modulus has an approximate linear relation with the temperature. The results will accelerate its functional applications of nanocrystalline materials.     

Theoretical investigation of the crystallographic structure,anisotropic elastic response,and electronic properties of the major borides in Ni-based superalloys

ABSTRACT

In Ni-based superalloys, it is usually found that borides can strengthen the grain boundaries, thereby resulting in an increase in mechanical strength and high-temperature creep properties. Due to their importance and prevalence in Ni-based superalloys, this study employs first-principles methods to investigate the crystallographic structure, anisotropic elastic response, and electronic properties of the major borides, such as M₂B, M₅B₃ and M₃B₂ (M: Cr, Mo, W), respectively, which is necessary for the assessment of complex mechanical responses of Ni-based superalloys. The results demonstrate that the studied borides are all thermodynamically and mechanically stable. Among the M _x B _y binary borides analysed, Cr _x B _y exhibits the largest shear modulus, Young’s modulus, and Vicker hardness values, and these properties increase with the increase of B contents. The studied borides display nearly isotropic elastic properties except for W₅B₃ and W₃B₂. The electronic structure analysis of M _x B _y shows that the strong hybridisation between M-d and B-p orbitals leads to these borides exhibiting higher theoretical hardness, and the overlapping peaks of M-d and B-p orbitals move to a lower energy area with the increase of B contents, which leads to the increase of shear and Young’s moduli of M _x B _y . Furthermore, for M₃B₂ borides, the Cr-B bonds and Cr–Cr bonds are much stronger than the W-B & Mo-B bonds, and W-W & Mo-Mo bonds, respectively, which leads to Cr _x B _y yielding the largest values of elastic moduli.     

Molecular dynamics study of void effect on nanoimprint of single crystal aluminum

Pre-existing defects can alter mechanical behavior of materials significantly under applied load. In current study molecular dynamics (MD) simulations are performed to reveal pre-existing void effect on nanoimprint of single crystal Al thin films, such as deformation mechanism and spring back phenomenon. Current simulation results show void acts as strong barrier to dislocation motion, although plastic deformation is dominantly controlled by dislocation activities. It indicates the void volume fraction has strong influence on nanoimprint: the larger the void volume fraction, the smaller the maximum force required for initial dislocation nucleation, and the stronger the interaction between extended dislocation and void. It also demonstrates that there is a critical void volume fraction for minimum spring back, which is resulted from competition between two roles affecting dislocation annihilation.     

一个单滑移取向铜单晶体疲劳位错结构的热稳定性研究

利用扫描电镜电子通道衬度(SEM-ECC)技术观察研究了[4 18 41]单滑移取向铜单晶体在不同塑性应变幅下的疲劳饱和位错结构及其在不同温度等时退火条件下的热稳定性. 结果表明, 在退火温度为300 °C时, 疲劳位错结构(如脉络结构、驻留滑移带PSB楼梯结构、PSB胞结构和迷宫结构等)均发生了明显回复. 当退火温度高于500 °C, 上述这些疲劳位错结构基本消失, 均发生了明显的再结晶现象, 并大都伴随有退火孪晶的形成. 分析认为, 再结晶的发生和退火孪晶的出现不仅与退火温度和外加塑性应变幅有关, 还与累积循环塑性应变量有着密切的关系.     

Void effect on mechanical properties of copper nanosheets under biaxial tension by molecular dynamics method

The relationship between void size/location and mechanical behavior under biaxial loading of copper nanosheets containing voids are investigated by molecular dynamics method. The void location and the void radius on the model are discussed in the paper. The main reason of break is discovered by the congruent relationship between the shear stress and its dislocations. Dislocations are nucleated at the corner of system and approached to the center of void with increased deformation. Here, a higher stress is required to fail the voided sheets when smaller voids are utilized. The void radius influences the time of destruction. The larger the void radius is, the lower the shear stress and the earlier the model breaks. The void location impacts the dislocation distribution.     

中子衍射分析时效处理对镍基单晶高温合金相结构的影响

采用φ振荡和φ固定两种数据采集模式的中子衍射实验结果表明较高的时效温度对消除枝晶最有效,微应变(晶粒区域间的变形不协调性)主要存在于γ'相.利用中子衍射结合扫描电子显微镜对合金的微观组织形貌进行了细致观察,给出了时效温度和时间对γ'相的影响状况,超晶格测量发现了γ'相晶粒之间出现的独特取向差.由不同晶面的中子衍射结果判断时效后合金出现了轻微的四方对称性(a < c)畸变,对这种畸变起主要作用的是基体相.实验结果同时证实了不同方向的应变差异,因而为筏化驱动模型的定量 关键词： 单晶高温合金 中子衍射 超晶格 时效处理     

功能化石墨烯改性聚乙烯热力学特性的分子动力学模拟

聚乙烯绝缘材料在我国高压电缆中有着广泛的应用,为了提高其耐热稳定性和力学性能,利用石墨烯对聚乙烯进行掺杂改性,并基于分子动力学模拟的研究方法分别建立了低密度聚乙烯（LDPE）、石墨烯和3种官能团接枝石墨烯掺杂聚乙烯的复合模型。研究表明,相比石墨烯直接掺杂聚乙烯,羧基（-COOH）、氨基(-NH2)和羟基(-OH)接枝石墨烯能够更加有效地提高聚乙烯的玻璃化温度（分别提高了16k、7k、5k）、减弱聚乙烯分子链的移动和降低聚乙烯的热膨胀系数、均方位移(MSD),从而使得聚乙烯复合体系的热学性能得到了有效增强;此外发现石墨烯的掺杂能够提高复合模型的力学模量,其中官能团接枝石墨烯改进效果更明显,室温下弹性模量和剪切模量的提升幅度由不接枝的33.98%、36.18%,提升到了44%和42.89%（羧基功能化体系）。研究结果可为聚乙烯绝缘材料的热老化抑制和力学性能的改善提供有益的参考。     

Size and temperature dependence of the tensile mechanical properties of zinc blende CdSe nanowires

The effect of size and temperature on the tensile mechanical properties of zinc blende CdSe nanowires is investigated by all atoms molecular dynamic simulation. We found the ultimate tensile strength and Young?s modulus will decrease as the temperature and size of the nanowire increase. The size and temperature dependence are mainly attributed to surface effect and thermally elongation effect. High reversibility of tensile behavior will make zinc blende CdSe nanowires suitable for building efficient nanodevices.     

Molecular dynamics simulation study on mechanical responses of nanoindented monolayer-graphene-nanoribbon

We investigated the mechanical responses of the nanoindented graphene-nanoribbon (GNR)-resonator using classical molecular dynamics simulations. The nanoindented force in this work was applied to the GNR's local point and then, GNR-resonator's frequency could be tuned by a nanoindented depth. We found the hardening or the softening of the GNR during its nanoindented-deflections, and such properties were recognized by the shift of the resonance frequency. The linear elastic regime in low applied force is explicitly separated with the non-linear elastic regime in high applied force. In particular, at the threshold point, a very small change of the nanoindented depth can cause great change in the resonance frequency, and this property can enable the GNR to be applied to electromechanical relay switching devices and the quantum-computer in quantum-mechanical coupling as well as mass detectors, pressure sensors, accelerometers, and alarms.     

Cu-Co双金属团簇结构演化及其性质的分子动力学模拟

采用分子动力学结合嵌入原子方法对比研究了Co分布于Cu-Co团簇不同层的结构和性质. 研究表明：Co原子分层掺杂可对团簇的结构转变点和熔点进行诱导控制;分层掺杂的Cu-Co团簇第一相变是一种扩散度较小的由立方八面体转变为二十面体的相变;Co原子易于向低能态团簇的亚表层（111）面偏析, 从而诱导团簇结构紊乱, 造成其熔点差异.     

Cu-Co双金属团簇结构演化及其性质的分子动力学模拟

采用分子动力学结合嵌入原子方法对比研究了Co分布于Cu-Co团簇不同层的结构和性质.研究表明:Co原子分层掺杂可对团簇的结构转变点和熔点进行诱导控制;分层掺杂的Cu-Co团簇第一相变是一种扩散度较小的由立方八面体转变为二十面体的相变;Co原子易于向低能态团簇的亚表层(111)面偏析,从而诱导团簇结构紊乱,造成其熔点差异.     

Growth,optical, mechanical,dielectric and theoretical properties of picolinium maleate NLO single crystal

Nonlinear optical single crystals of picolinium maleate (PM) were grown by slow evaporation method. The grown crystal was subjected to single crystal X-ray diffraction analysis to confirm that the crystal belongs to the monoclinic crystal structure with space group P2₁/c. The optical transmission range of the grown crystal was measured by UV–Vis–NIR region with the lower cut-off wavelength as 330 nm. The optical bandgap is found to be 3.75 eV. Mechanical strength of the grown crystal was analyzed using Vickers microhardness tester. Dielectric constant and dielectric loss of picolinium maleate are measured in the frequency range from 50 Hz to 5 MHz at different temperatures. Further, electronic properties, such as valence electron plasma energy, Penn gap, Fermi energy and electronic polarizability of the grown crystal have been estimated.     

Molecular dynamics study of interfacial bonding strength of self-assembled monolayer-coated Au-epoxy and Au-Au systems

Interfacial adhesion between metals and organic polymers plays a crucial role in the mechanical properties and reliability performance of multiplayer thin film structures. To improve their interfacial bonding strength and so the reliability, the self-assembled monolayer (SAM) method is considered as an effective means. The present study is devoted to studying the effects of SAM coating on the interfacial bonding strength of the Au-epoxy and the Au-Au bonding structures through molecular dynamics (MD) simulation. Three different types of functionalized alkanethiol SAMs (SH(CH₂)_nX, X = CH₃, OH, NH₂) chemisorbed onto two different Au crystal planes, i.e., (1 0 0) and (1 1 1), are considered. The study starts from the characterization of the interfacial bonding strength of both the SAM-coated Au-epoxy and Au-Au systems, followed by the investigation of the dependence of the interfacial bonding strength on the chain lengths and tail groups of the n-alkanethiolates. A comparative study of the effects of the crystal orientation of Au substrate on the bonding strength is reported, and the elastic moduli of these SAMs through uniaxial tensile simulation are also examined. The calculated results are compared with the published experimental data, and also with each other to identify the optimal SAM candidate.Results show that the interfacial bonding strength of the SAM-coated Au-epoxy and Au-Au systems exhibits a strong dependency on the crystal orientation of Au substrate and also on the chain length of the monolayer where it tends to increase with an increasing SAM chain length. In specific, the interfacial bonding strength of the SH(CH₂)_nCH₃ SAM-coated Au-Au joint would reach a maximal value at the chain length n = 8 while that of the SAM/epoxy interface in the SH(CH₂)_nCH₃ SAM-coated Au-epoxy system attains a minimal value at n = 4 and becomes the maximum at n = 10, regardless of the crystal orientation of the Au substrates. Besides, the Au substrate with (1 1 1) crystal orientation would outperform the Au(1 0 0) substrate in the SAM/epoxy interfacial bonding strength of the SAM-coated Au-epoxy system while there is a totally opposite result for that of the SAM-coated Au-Au joint.