β-SiC单晶块体拉伸变形行为分子动力学研究

用分子动力学方法研究面心立方SiC(β-SiC)、C元素置换掺杂β-SiC单晶块体体系[001]向拉伸变形行为,对体系的拉伸断裂微观机理和5×10⁸/s,1×10⁹/s,1×10¹⁰/s三种应变速率下的力学行为进行分析.发现当拉伸应变量达到某个临界值后,Si-C sp³,C-C sp³键会分别向Si-C sp²和C-C sp²弱键转化.形成一定量sp²键后,β-SiC内部出现孔洞并发生断裂.由于C-C sp³键比Si-C sp³键更易向sp²弱键转化,导致C元素掺杂会降低SiC的强度、弹性模量和拉伸断裂应变.此外还发现此三种应变速率不影响β-SiC的杨氏模量,但影响其拉伸强度.     

粘土矿物参与微生物利用木质素形成矿物-菌体残留物的结构特征研究

粘土矿物在催化木质素形成腐殖质方面具有重要贡献。为有效阐明微生物-木质素-粘土矿物三者间的关系，探明矿物-菌体残留物的结构特征，采用液体摇瓶培养法，以木质素为碳源，通过添加高岭石和蒙脱石，在接种复合菌剂后启动110 d液体培养，期间动态收集矿物-菌体残留物，利用傅里叶红外光谱及扫描电子显微镜技术对其结构特性进行了研究。结果表明：高岭石颗粒边缘多由管状体卷曲而成，在参与微生物利用木质素形成矿物-菌体残留物后，连片状细小颗粒结构进一步团聚，结合更加紧凑，短管状结构增多，但整体仍保持多水高岭石的结构特征；在初始富营养条件下，高岭石能够促进微生物繁衍，使大量菌体聚集于高岭石表面，掩蔽了Si-O和Si-O-Al键，且矿物-菌体残留物中脂族碳结构比例增加；菌体中多糖物质通过含氧官能团与高岭石表面的水化层在多个部位形成氢键，氢键的形成对于高岭石稳定木质素及其降解产物具有重要作用，芳香碳结构比例和多糖类物质含量随培养时间逐渐增加，而后复合菌株对掩蔽在矿物表面的菌体进行二次利用，使高岭石Si-O-Al键重现；蒙脱石多由浑圆的颗粒结构组成，接种微生物可使其表面产生溶蚀，团粒结构遭到破碎；与10 d相比，历经30 d培养所得矿物-菌体残留物中的多糖类物质增多，使原本归属蒙脱石Si-O-Si及Si-O结构的1 034~1 038 cm-1处吸收峰强度增加，而后因多糖类物质与蒙脱石表面羟基发生缔合，又使该处吸收峰强度减弱，同时发生了氢键键合，该作用是蒙脱石-微生物-木质素间相互作用、形成矿物-菌体残留物的主要机制；高岭石在稳定有机碳方面的能力要高于蒙脱石，更易促进HS前体物质的形成。     

Molecular dynamics study of the destruction of single-walled carbon nanotubes under tension

The deformation and destruction of single-walled open carbon nanotubes are investigated in the framework of the molecular dynamics model of charges localized at bonds, which takes into account the atomic (ionic) and electronic degrees of freedom. This approach allows one to study excited electronic states induced by electronic transitions and to investigate both the ionic and electronic subsystems simultaneously. The structural transformations of nanotubes with (10, 2) chirality under tension are investigated, and the tensile stress-strain diagrams of these nanotubes in the temperature range 100–1000 K are calculated. It is established that, at low and moderate temperatures, the destruction of the nanotubes has a similar nature: the interatomic covalent bonds are broken in the normal cross section of the nanotube. At high temperatures, the nanotube undergoes a scission along the stretching axis.     

Mechanical property of carbon nanotubes with intramolecular junctions: Molecular dynamics simulations

Intramolecular junctions (IMJs) of carbon nanotubes hold a promise of potential applications in nano-electromechanical systems. However, their structure-property relation is still unclear. Using the revised second-generation Tersoff-Brenner potential, molecular dynamics simulations were performed to study the mechanical properties of single-walled to four-walled carbon nanotubes with IMJs under uniaxial tension. The dependence of deformation and failure behaviors of IMJs on the geometric parameters was examined. It was found that the rupture strength of a junction is close to that of its thinner carbon nanotube segment, and the rupture strain and Young's modulus show a significant dependence on its geometry. The simulations also revealed that the damage and rupture of multi-walled carbon nanotube junctions take place first in the innermost layer and then propagate consecutively to the outer layers. This study is helpful for optimal design and safety evaluation of IMJ-based nanoelectronics.     

Elastic moduli inheritance and the weakest link in bulk metallic glasses

We show that a variety of bulk metallic glasses (BMGs) inherit their Young's modulus and shear modulus from the solvent components. This is attributed to preferential straining of locally solvent-rich configurations among tightly bonded atomic clusters, which constitute the weakest link in an amorphous structure. This aspect of inhomogeneous deformation, also revealed by our in situ neutron diffraction studies of an elastically deformed BMG, suggests a rubberlike viscoelastic behavior due to a hierarchy of atomic bonds in BMGs.     

一种用于碳纳米管模拟的分子结构力学方法

提出一种基于分子力学的分子结构力学方法,该方法用分子力学中的力场势能函数表述系统的势能,从能量原理出发,在小变形假设的基础上建立系统方程．基于此方法,模拟了单壁碳纳米管的拉伸特性,得到碳纳米管弹性模量的尺度依赖性关系．在碳纳米管的弯曲分析中,将计算结果和材料力学中的理论结果进行了比较,发现随着碳纳米管半径的增大,计算结果与理论值趋于一致．     

驻波法测杨氏模量及误差分析

驻波法运用驻波原理,采用人为控制金属丝形变,测出金属丝驻波基频,得出其张力,从而求出金属丝杨氏模量.相对传统方法,驻波法避免了金属丝直径和形变的测量,其不确定度基本上仅由千分尺精度决定,故而具有操作简单,测量准确度高的特点.     

Graphene characterization: A fully non-linear spring-based finite element prediction

In the present study, a spring-based finite element model is formulated and utilized to predict the stress–strain behavior of single-layer graphene. Generalized force–generalized displacement behavior of the developed nonlinear springs follows the relation between the first derivative of the potential energy and the corresponding bond deformation, describing interatomic interactions. A number of different loading cases are examined in order to predict mechanical properties and characterize the graphene sheet. Predicted Young's and shear moduli, tensile and shear strength, tensile and shear failure strain, etc., under tension, compression and pure shear, are compared to results found in the literature, which are based on numerical, analytical or experimental methodologies. In all the above loading cases the graphene sheet is examined as a virtually orthotropic material, exhibiting different material properties in the armchair and zigzag directions. Different behaviors in tension and compression, as suggested by the modified Morse atomic bond stretching potential, are illustrated by the predicted stress–strain curves.     

Stress-Strain Behaviors and Crosslinked Networks Studies of Natural Rubber-Zinc Dimethacrylate Composites

The stress-strain behaviors of natural rubber (NR)-zinc methacrylate (ZDMA) composite have been studied by uniaxial tension. The results indicated that there was a large reinforcement by ZDMA and the NR/ZDMA composites exhibited a high stress-softening effect. Meanwhile, the recovery stretch curve was close to the second stretch curve; thus a weak stress recovery of the composites was shown. The analysis of crosslink density indicated that the damage to the crosslink network was mainly due to the breakage of ionic crosslinks at low strain (100%). A more developed ionic crosslink network was formed at a higher content of ZDMA. When the vulcanizate is subjected to loading in tension, the ionic crosslink network will suffer the force first. Next, the slippage of ionic bonds will take place under the stress. A new ionic crosslink network might be formed rapidly after the ionic bonds were broken during the stretching. Therefore, it could not return to the initial state. The analysis of crosslink density and stress recovery indicated that the rubber chains could be adsorbed to the ZDMA aggregates due to the formation of poly-zinc methacrylate (PZDMA). A molecular analysis of NR/ZDMA composites is proposed in the last part of this article.     

Electron paramagnetic resonance investigation of molecular bond rupture due to ozone in deformed rubber

Electron paramagnetic resonance (EPR) provides a sensitive tool by which microscopic bond rupture can be monitored simultaneously with observations of macroscopic deformation and failure. Past techniques for studying fracture in semicrystalline polymers have been extended to investigate degradation of unfilled ruber in the presence of ozone. It was found that the rate of free radical production was linearly proportional to stretch ratio and ozone concentration and that stress relaxation and creep were not directly proportional to this production rate. The latter behavior was attributed to the particular dependence of crack density and growth on stress. It was concluded that at low strains, comparatively few surface cracks form; however, at higher strains, many more crack centers become active. Although many more surface cracks are present, they do not progress into the material as rapidly. Therefore, although more bonds were broken at higher strains and stresses, the stress relaxation rate and creep rates were not significantly increased.     

氢气氛区熔硅单晶热处理缺陷形成机理

本文用X射线衍射形貌法、红外吸收光谱法和金相腐蚀坑法,探讨了氢气氛区熔硅单晶热处理缺陷的形成机理。在生长态晶体中存在着三种Si-H键,对应的红外吸收峰波长分别为4.55微米、4.75微米和5.13微米。随着加热过程的进行,Si—H键逐渐分解而消失。5.13微米吸收峰的消失温度是450℃,4.55微米吸收峰的消失温度是600℃,4.75微米吸收峰的消失温度是700℃。晶体中的热处理缺陷是由于氢沉淀造成的,沉淀过程首先是Si—H键分解,然后是氢的扩散和聚集。沉淀过程的激活能是2.4电子伏特(56000卡/克分 关键词：     

Effect of void size and Mg contents on plastic deformation behaviors of Al-Mg alloy with pre-existing void: Molecular dynamics study

The plastic deformation properties of cylindrical pre-void aluminum-magnesium (Al-Mg) alloy under uniaxial tension are explored using molecular dynamics simulations with embedded atom method (EAM) potential. The factors of Mg content, void size, and temperature are considered. The results show that the void fraction decreases with increasing Mg in the plastic deformation, and it is almost independent of Mg content when Mg is beyond 5%. Both Mg contents and stacking faults around the void affect the void growth. These phenomena are explained by the dislocation density of the sample and stacking faults distribution around the void. The variation trends of yield stress caused by void size are in good agreement with the Lubarda model. Moreover, temperature effects are explored, the yield stress and Young's modulus obviously decrease with temperature. Our results may enrich and facilitate the understanding of the plastic mechanism of Al-Mg with defects or other alloys.     

Atomistic Failure Mechanism of Single Wall Carbon Nanotubes with Small Diameters

Single wall carbon nanotubes with small diameters （〈 5.0 A） subjected to bending deformation are simulated by orthogonal tight-binding molecular dynamics approach. Based on the calculations of C-C bond stretching and breaking in the bending nanotubes, we elucidate the atomistic failure mechanisms of nanotube with small diameters. In the folding zone of bending nanotube, a large elongation of C-C bonds occurs, accounting for the superelastic behaviour. The C-C bonds parallel to the axis direction of nanotube are broken firstly due to the sustained longitudinal stretching strain, giving rising to forming one-notch or two-notch bond-breaking mode depending on nanotube chirMities. The direct bond-breaking mechanism is responsible for the brittle fracture behaviour of nanotubes with small diameters.     

单轴压缩下Ti3B4的力学、电学性能及变形机制的第一性原理研究

Ti3B4作为一种重要的钛硼化合物,被广泛应用于工业生产和国防军事中.但是有关Ti3B4在外载荷下的变形行为却鲜有报道,这在很大程度上限制了它的应用.本文采用基于密度泛函理论的第一性原理方法研究了Ti3B4在不同方向单轴压缩下的力学行为、电子结构以及变形机制.结果表明,在不同方向单轴压缩下,Ti3B4的变形行为表现出很强的各向异性.a轴压缩下,层内Ti-Ti键减弱使Ti3B4承载能力降低,最终层间Ti-Ti键和沿b轴B-B键断裂造成压缩应力突降;b轴压缩下,层内Ti-B键减弱和层间Ti-B键增强导致Ti3B4承载能力逐渐降低,B-B键断裂导致结构破坏;c轴压缩下,层内Ti-B键断裂和层间Ti-B键形成使结构稳定性降低.由态密度分布可知,在单轴压缩下,变形后的Ti3B4仍然呈现金属性,但是其共价性能降低.通过讨论Ti3B4在不同方向单轴压缩下的力学行为与微观变形机制可以为改善其宏观性能提供一定的理论指导.     

Shear band formation and ductility in bulk metallic glass

The variations in the chemical compositions of the metallic glasses reported in the literature, as well as the overall lack of experimental data concerning the inhomogeneous deformation behaviour of metallic glass, make the evaluation of the effects of shear band/fracture behaviour on the mechanical properties of metallic glasses difficult. Isolating the effect of local shear band formation on bulk inhomogeneous flow would appear to be a first step in approaching this problem. The mechanical behaviour of Vitreloy metallic glass at room temperature and at various strain rates in tension and compression was investigated. The formation of multiple shear bands was observed at high strain rates. An increase in strain rate leads to enhanced ductility in tension and compression. Some aspects of the deformation processes in tension and compression are discussed.     

Deformation of an elastic substrate by a three-phase contact line

Young's classic analysis of the equilibrium of a three-phase contact line ignores the out-of-plane component of the liquid-vapor surface tension. While it is expected that this unresolved force is balanced by the elastic response of the solid, a definitive analysis has remained elusive because of an apparent divergence of stress at the contact line. While a number of theories have been presented to cut off the divergence, none of them have provided reasonable agreement with experimental data. We measure surface and bulk deformation of a thin elastic film near a three-phase contact line using fluorescence confocal microscopy. The out-of-plane deformation is well fit by a linear elastic theory incorporating an out-of-plane restoring force due to the surface tension of the solid substrate. This theory predicts that the deformation profile near the contact line is scale-free and independent of the substrate elastic modulus.     

片层硅酸盐用于热固性PU/PLS复合可能性探讨

高岭土(Kaolinite)和蒙脱土(Montromollite)等粘土,被广泛用作添加剂来改善聚合物的耐热性能。文章用各种先进技术对高岭土与蒙脱土的形态、组成和结构进行表征比较。电子透射电镜及电子探针(TEM/EDX)结果显示高岭土较蒙脱土有较大的粒径和较小的硅铝比,TEM还显示出这些粘土是由片层粒子堆积而成。热重分析(TGA)的结果表明蒙脱土由于失去吸附水从60 ℃升温至90 ℃失重明显(约7%),而高岭土在此温度下几乎不失水。高岭土脱除结构羟基官能团脱水失重的温度大约在510 ℃,低于蒙脱土的670 ℃。室温下光声傅里叶变换(PAS-FTIR)红外光谱显示蒙脱土在羟基吸收区有较强的吸附水的吸收,1 650 cm-1处孤立的弱吸收谱带可给予左证。变温红外和TGA的结果显示,片层硅酸盐表面的结构羟基从100～500 ℃非常稳定,它可以和异氰酸酯基团(NCO)封端的预聚物反应形成热固性PU/PLS复合聚合物。     

由￣（27）Al的核磁共振谱看高岭土与针铁矿的胶结本质

通过对高岭土与针铁矿的人工胶结样的￣（２７）Ａｌ核磁田共振谱的分析，认为氢键生成是胶结本质。     

由29Si NMR谱看高岭土与针铁矿的胶结本质

通过对高岭土与针铁矿的人工胶结样的²⁹Si NMR谱的分析,认为氢键生成是胶结本质.     

由27Al的核磁共振谱看高岭土与针铁矿的胶结本质

通过对高岭土与针铁矿的人工胶结样的²⁷ Al核磁田共振谱的分析,认为氢键生成是胶结本质。