Interactions between hydrogen and the (112¯1) twin boundary in hexagonal close-packed titanium

In hexagonal close-packed titanium, the interactions between the $\left(11\overline{2}1\right)$ twin boundary (TB) and hydrogen solute atoms with several different concentrations are investigated by using first-principles calculations. The preferential occupation sites of hydrogen atoms in the $\left(11\overline{2}1\right)$ TB region are searched and vary with the amount of hydrogen. Both the shift of the TB and the diffusion of hydrogen atoms, as well as the mutual effect on the movement of each other, are studied. The energy barriers of the TB shift increase with the hydrogen concentration. Additionally, the simulated tensile tests are applied for several systems with co-existing $\left(11\overline{2}1\right)$ TB and hydrogen atoms, and different geometry transformation behaviors at different hydrogen concentrations are found under the increasing tensile strain.     

锂离子在三维骨架复合锂金属负极中的沉积规律

锂金属具有极高的理论比容量和极低的氧化还原电极电势，成为了新一代高比能二次电池最理想的负极材料。然而，锂金属负极其走向大规模应用仍存在诸多问题与挑战。三维骨架复合负极可以控制金属锂均匀形核，低电流密度下均匀沉积，有望推动锂金属负极的实用化。为了更高效地指导锂金属负极设计和优化，采用相场理论，对三维骨架锂金属负极中比表面积对金属锂沉积过程的作用机制进行了定量分析和探究，发现了比表面积调控金属锂沉积的两阶段作用机理，并提出了基于比表面积参数的三维骨架负极设计与优化方向，从而最大程度发挥三维骨架在调控稳定金属锂负极上的积极作用。     

离子液体的溶液热力学模型研究进展

离子液体是近年来发展起来的一种绿色介质，在化工反应和分离过程中具有广泛的应用前景。离子液体的溶液热力学性质和相平衡数据是其相关工艺过程设计的基础。本文从如下几个方面综述了离子液体溶液热力学模型的研究进展，即溶液热力学研究方法、溶液热力学模型的构建、离子液体的结构和分子间作用力、离子液体的溶液热力学模型及其在相平衡计算中的应用。重点分析了适用于离子液体溶液热力学性质计算的状态方程模型和过量Gibbs自由能模型或活度系数模型，离子液体的电解质和非电解质溶液模型，以及这些模型对ILs结构、氢键和静电作用的处理方法。分析了这些模型的优缺点，并对今后离子液体的溶液热力学研究提出了建议。     

Formation and properties of high entropy oxides in Co-Cr-Fe-Mg-Mn-Ni-O system: Novel (Cr,Fe,Mg,Mn,Ni)3O4 and (Co,Cr,Fe,Mg,Mn)3O4 high entropy spinels

Possibility of formation of quinary and senary equimolar high entropy oxides from the Co-Cr-Fe-Mg-Mn-Ni-O system is presented. Different proposed compositions are synthesized using the solid-state reaction route at high temperatures (900−1100 °C) and quenched to room temperature. Phase composition of the samples is studied, showing tendency toward formation of two main phases: rock salt-structured Fm-3 m and spinel-structured Fd-3 m. It is documented that the annealing temperature has a profound effect on stability of both structures, and at 1100 °C usually the highest content of Fm-3 m phase is usually observed. Three different oxides, namely, (Co,Cr,Fe,Mn,Ni)₃O₄, (Co,Cr,Fe,Mg,Mn)₃O₄ and (Cr,Fe,Mg,Mn,Ni)₃O₄ are obtained as single-phase materials, which structure can be described as the high entropy Fd-3 m spinel one. The latter two compounds have not been previously reported in the literature. Activated character of the electrical conductivity dependence on temperature is observed, with relatively high total conductivity at high temperatures and corresponding high absolute values of Seebeck coefficient.     

单相硼化物的制备及摩擦磨损性能研究

为了深入研究渗硼层中硼化物的性能，采用真空感应熔炼法制备单相硼化物材料。观察分析制备的硼化物微观组织，测试其力学性能。采用MMU-5G型销-盘式摩擦磨损试验机，在干摩擦条件下，研究了不同载荷下单相硼化物的摩擦学性能，观察其磨损表面形貌特征，探讨其磨损方式。结果表明：制备的硼化物为单一相，试样纯度高，试样的平均显微硬度为HV2065，平均断裂韧性值为1.68 MPa·m1/2；硼化物的断口处没有宏观的塑性变形，断口齐平光亮，表现为脆性断裂特征；干摩擦条件下随着载荷从10 N增加到30 N，硼化物的摩擦因数先降低后增加，20 N载荷时达到最小值，而其磨损量随着载荷的增加不断上升；随着载荷从10 N增加到30 N，磨损表面的粗糙度先逐渐上升后急剧上升； 10~20 N载荷下，硼化物的磨损以磨粒磨损为主，而25~30 N载荷下，硼化物的主要磨损方式从磨粒磨损转变为脆性破损。     

石蜡与石蜡/膨胀石墨熔化性能的实验研究

为改善相变储能过程中石蜡(PA)的熔化性能，向PA中添加少量膨胀石墨(EG)制备了4种配比的石蜡/膨胀石墨复合相变材料(PA-EG)。通过热物性分析筛选出合适配比的PA-EG，并对其和PA在水平管壳式相变储能单元中的熔化过程进行了实验研究。根据相变材料的温度场变化以及加权法计算得到的熔化分数变化，对比分析了添加EG前后PA的熔化性能，并探究了加热温度对相变材料熔化性能的影响。结果表明，PA-EG3的热导率比PA高了7倍，且两者的相变温度和潜热相差不大。PA-EG3熔化过程中的自然对流效应弱于PA，但是较高的热导率能够显著改善相变储能单元中下部的熔化，使得其整体熔化速度快于PA。当加热温度为80℃时，PA-EG3的熔化过程比PA缩短了78.16%。此外，降低加热温度会使PA和PA-EG3的完全熔化时间都显著增加，但相同条件下PA-EG3的增加幅度更小。     

One-step synthesis of high purity ZnO micro/nanostructures from pure Zn and pre-alloyed brass powders by vapor phase transport

In this research, vapor phase transport (VPT) was introduced as a facile, inexpensive method to produce ZnO micro/nanostructures from various Zn sources such as pure Zn and alpha brass pre-alloyed powders (Cu–20Zn and Cu–28Zn) at different processing temperatures of 930 °C–1050 °C. Simultaneous thermal analysis (STA) was carried out to investigate Zn evaporation and ZnO micro/nanostructure formation. STA results showed an exothermic peck at 711 °C and 728 °C for Cu–20Zn and Cu–28Zn, respectively, due to oxidation of the evaporated Zn element and formation of ZnO micro/nanostructures. X-ray diffraction results showed that high purity ZnO micro/nanostructures were successfully synthesized via VPT process and the crystallite size was increased from ~60 nm to ~100 nm with increasing processing temperature. Field emission scanning electron microscopy observations showed morphology (e.g. rods, column, tetrapods, and combs) and size of the synthesized micro/nanostructures were dependent on the Zn sources and processing temperature, in which average diameter of the synthesized ZnO structures was increased with increasing the processing temperature. The smallest (98 nm) and largest (603 nm) average diameters of synthesized ZnO micro/nanostructures were attained from the pure Zn and Cu–28Zn brass powders at 930 °C and 1050 °C, respectively.     

致密油藏注天然气提高采收率研究现状

随着我国石油需求量不断增加,致密油藏的开发也愈发重要。如何高效开发致密油藏是一项重点难点,其中致密油藏注天然气提高采收率是一个极具潜力的研究方向。因此,本文着重介绍以天然气作为能量补充介质在国内外的研究现状和应用现状,并且从两相特征等方面总结了理论研究中的一些机理,对致密油藏注天然气提高采收率的发展前景进行了一定的展望。     

P91钢管道异常低硬度部位的组织和性能

对电厂运行过程中发现的P91钢主蒸汽管道的低硬度部位进行了微观组织观察、短时力学性能试验和高温持久强度试验,分析了其硬度偏低的原因。结果表明,低硬度区域P91钢组织为铁素体+析出物,位错密度较低,M₂₃C₆相在晶界处粗化聚集,同时析出新相Laves相,使得P91钢的短时力学性能和高温持久强度下降严重。     

Point contact abrasive wear behavior of MAX phase materials

The room temperature abrasive wear behavior of three selected MAX phases, Ti₃SiC₂, solution strengthened Ti_2.7Zr_0.3SiC₂ and Cr₂AlC, is investigated by low velocity scratch testing using a diamond conical indentor with a final radius of 100 μm and a cone angle of 120° and applied loads of up to 20 N. All three materials showed a relatively low wear resistance in comparison to most engineering ceramics such as Al₂O_3, Si₃N₄ and SiC. For all three materials, the wear rate scaled more or less linearly with the applied load. The softer Ti₃SiC₂ with a hardness of 2.8 GPa showed the lowest wear resistance with extensive ploughing and grain breakout damage, both within and outside the direct wear track, in particular at the highest load. The hardest material, Ti_2.7Zr_0.3SiC₂, with a hardness of 7.3 GPa, showed a 5 times better wear resistance. The Cr₂AlC with a hardness of 4.8 GPa showed a wear resistance equal to or even better than that of the Ti_2.7Zr_0.3SiC₂. The wear mechanism depends on the applied load and the microstructure of the MAX phase materials tested. For the Ti₃SiC₂ sample, a quasi-plastic deformation behavior occurs below a point load of 10 N, resulting in grain bending, kink band formation and delamination, grain de-cohesion, as well as trans-and intra-granular fracture near the scratch groove. At this load, the Ti_2.7Zr_0.3SiC₂ and Cr₂AlC MAX samples display plastic ploughing, grain boundary cracks and material dislodgments.