Theory prediction of the electronic structure,mechanical and thermodynamic properties of Ca5Pd6Ge6 under pressure

The electronic structures, mechanical and thermodynamic properties of Ca₅Pd₆Ge₆ under pressure have been investigated via the first-principles calculations. The optimised lattice constant was in good agreement with the experimental data. Resulting from the Ca-3d, Ge-4p and Pd-4d states contribution, at the Fermi level, the Ca₅Pd₆Ge₆ exhibits metallic behaviour. The elastic constants were calculated, and the result implies that Ca₅Pd₆Ge₆ was mechanically stable below 50?GPa. The polycrystalline modulus increases almost linearly with pressure. The B/G ratio indicated that Ca₅Pd₆Ge₆ was brittle, and the brittle to ductile transition occurs at 2.5?GPa. Furthermore, the Debye temperature θ_D, the minimum thermal conductivity K was obtained. Finally, the isochoric heat capacity C_v and entropy S were evaluated by the quasi-harmonic Debye model in consideration for the temperature effect.     

砂岩方梁断裂过程区范围的实验确定方法

裂纹前端的断裂过程区是引起岩石非线性断裂及尺寸效应的主要原因。利用数字图像相关技术对砂岩开展了三点弯曲梁实验,获得观测区域高精度的全场位移和应变数据,根据断裂韧带区域水平位移和水平应变的分布特征,结合裂尖岩石颗粒变化的微观分析,提出采用裂纹尖端水平位移波动性和水平应变突变性所得到的波动系数和水平应变突变值,确定断裂过程区形状和临界尺寸的方法。结果表明:砂岩断裂过程区的形状为不规则的狭长带状区域,断裂过程区的临界长度为11~13mm,临界宽度为1.58~2.36mm。断裂过程区区域内形变在趋向裂尖时呈指数增加,但其单位区域内的形变增量呈波动状态。该方法能够更加准确判断岩石断裂过程区的范围,有助于分析岩石的非线性断裂特性。     

水力劈裂问题的态型近场动力学建模

将态型近场动力学理论引入水力劈裂问题的模拟。构建了能反映岩土类材料准脆性断裂特征的态型近场动力学本构模型,并在物质点间相互作用力模型中加入等效水压力项,以实现在新生裂纹面上跟踪施加水压力。同时,考虑裂纹面间的接触,引入物质点间的短程排斥力作用,并设计了相应的接触算法。通过自编程序将模型和算法应用于含初始裂纹、不含初始裂纹以及含坝基软弱结构面的混凝土重力坝在高水头作用下的水力劈裂过程模拟,并与扩展有限元等模拟结果对比,验证了本文模型和算法的可行性和准确性。     

A unified theory for brittle and ductile shear mode fracture

A unified theory captures both brittle and ductile fracture. The fracture toughness is proportional to the applied stress squared and the length of the crack. For purely brittle solids, this criterion is equivalent to Griffith's theory. In other cases, it provides a theoretical basis for the Irwin-Orowan formula. For purely ductile solids, the theory makes direct contact with the Bilby-Cottrell-Swinden model. The toughness is highest in ductile materials because the shielding dislocations in the plastic zone provide additional resistance to crack growth. This resistance is the force opposing dislocation motion, and the Peach-Koehler force overcomes it. A dislocation-free zone separates the plastic zone from and the tip of the crack. The dislocation-free zone is finite because molecular forces responsible for the cohesion of the surfaces near the crack tip are not negligible. At the point of crack growth, the length of the dislocation-free zone is constant and the shielding dislocations advance in concert. As in Griffith's theory, the crack is in unstable equilibrium. The theory shows that a dimensionless variable controls the elastoplastic behaviour. A relationship for the size of the dislocation-free zone is derived in terms of the macroscopic and microscopic parameters that govern the fracture.     

A model for crack formation during active solid pyrolysis of a char-forming solid: crack patterns; surface area generation; volatile mass efflux

A model is developed for the formation and propagation of cracks in a material sample that is heated at its top surface, pyrolyses, and then thermally degrades to form char. In this work the sample is heated uniformly over its entire top surface by a hypothetical flame (a heat source). The pyrolysis mechanism is described by a one-step overall reaction that is dependent nonlinearly on the temperature (Arrhenius form). Stresses develop in response to the thermal degradation of the material by means of a shrinkage strain caused by local mass loss during pyrolysis. When the principal stress exceeds a prescribed threshold value, the material forms a local crack. Cracks are found to generally originate at the surface in response to heating, but occasionally they form in the bulk, away from ever-changing material boundaries. The resulting cracks evolve and form patterns whose characteristics are described. Quantities examined in detail are: the crack spacing in the pyrolysis zone; the crack length evolution; the formation and nature of crack loops which are defined as individual cracks that have joined to form loops that are disconnected from the remaining material; the formation of enhanced pyrolysis area; and the impact of all of the former quantities on mass flux. It is determined that the mass flux from the sample can be greatly enhanced over its nominal (non-cracking) counterpart. The mass efflux profile qualitatively resembles those observed in Cone Calorimeter tests.     

基于单元破裂的岩石裂纹扩展模拟方法

传统离散元方法在处理破裂问题时, 采用界面上的准则进行判断, 裂纹只能沿着单元边界扩展. 当物理问题存在宏观或微观裂隙时, 在界面上应用准则具有其合理性; 而裂纹沿着单元边界扩展, 使得裂纹路径受网格影响较大, 扩展方向受到限制. 针对上述情况, 可以基于单元破裂的方式, 构建连续- 非连续单元法, 并应用于岩石裂纹扩展问题的模拟. 该方法在连续计算时, 将单元离散为具有物理意义的弹簧系统, 在局部坐标系下由弹簧特征长度、面积求解单元变形和应力, 通过更新局部坐标系和弹簧特征量, 可进一步计算块体大位移、大转动, 连续问题计算结果与有限元一致, 同时提高了计算效率. 在此基础上, 引入最大拉应力与莫尔-库伦的复合准则, 判断单元破裂状态和破裂方向, 并采用局部块体切割的方式, 在单元内形成初始裂纹. 裂纹两侧相应增加新的计算节点, 同时引入内聚力模型描述裂纹两侧的法向、切向作用与张开度及滑移变形之间的关系. 按此方式, 裂纹尖端处的扩展路径可穿过单元内部和单元边界, 在扩展方向的选取上更为准确. 最后, 通过三点弯曲梁、单切口平板拉伸、双切口试样等典型数值试验, 模拟裂纹在拉伸、压剪等各种应力状态下的扩展问题, 并对岩石单轴压缩试验的破坏过程进行模拟, 分析裂纹形成与应力-应变曲线各阶段之间的对应关系. 结果表明: 连续-非连续单元法通过单元内部破裂的方式, 可以显示模拟裂纹萌生、扩展、贯通直至形成宏观裂缝的过程.     

塔河油田超埋深碳酸盐岩油藏基质的力学试验研究

碳酸盐岩油气藏在全球范围内分布广泛,其中30%以上为缝洞型碳酸盐岩油气藏。在我国缝洞型油藏占已探明的碳酸盐岩油藏储量的2/3,是今后增储的主要领域。为准确揭示碳酸盐岩油藏基质的力学特性,本文以塔河油田奥陶系油藏地层为研究背景,通过现场深孔钻井取样得到埋深达5300~6200m的碳酸盐岩油藏基质岩样,并通过力学试验首次获得超埋深碳酸盐岩油藏基质的弹模、泊松比、抗压强度、抗拉强度、粘聚力、内摩擦角等力学参数,借助电镜扫描试验揭示出超埋深碳酸盐岩的微细观破裂机制。该项研究成果可为分析碳酸盐岩油藏溶洞的垮塌破坏机理提供有效的试验参数。     

数字梯度敏感方法及其在航空透明件断裂力学中的应用

本文将数字梯度敏感方法用于航空透明件断裂力学问题研究。首先,基于透明材料的弹性-光学效应,建立了透明件应力状态与光线穿过透明件后的偏转角之间的关系。在平面应力假设下,利用最小二乘拟合建立了I型裂纹尖端应力强度因子与光学偏转角的关系。其次,通过数字梯度敏感方法搭建非接触光学测试平台,开展了带单边裂纹的航空有机玻璃试件三点弯曲实验,应用数字梯度敏感方法提取了I型裂纹尖端应力强度因子。最后,通过选择不同计算子区域和步长大小,分析了数字梯度敏感方法中的子区域和步长选择对计算结果的影响。研究结果表明,数字梯度敏感方法实验所得应力强度因子与经验公式计算所得结果偏差小于10%,通过增加最小二乘拟合项数以及合理的子区域和步长选择可以减小数字梯度敏感方法计算应力强度因子误差。     

Chemorheology investigation of a glassy epoxy thermoset on tensile plastic flow and fracture morphology

Reproducible and uncharacteristic tensile stress–strain behavior of cured glassy epoxy‐amine networks produces distinctive fracture surfaces. Test specimens exhibiting plastic flow result in mirror‐like fracture surfaces, whereas samples that fail during yield or strain softening regions possess nominal mirror‐mist‐hackle topography. Atomic force microscopy and scanning electron microscopy reveal branched nodule morphologies in the 50‐nm size scale that may be responsible for the unusual tensile properties. Current hypothesis is that plastic flow of the glassy thermoset occurs through the existence and deformation of these nodular nanostructures. The thermal cure profile of the epoxy‐amine thermoset affects the size and formation of the nodular nanostructure. Eliminating vitrification during thermoset polymerization forms a more continuous phase, reduction in size of the nodules, and eliminates the capacity of the material to yield in plastic flow. This maximizes nanostructure connectivity of the glassy epoxy‐amine thermoset and reduces strain to failure significantly. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 1333–1344.