Computational diffusion kinetics and its applications in study and design of rare metallic materials

Computational diffusion kinetics(CDK),with a spirit of and being coupled with the computational thermodynamics(CT,or called as the CALPHAD technique),plays increasingly important role in the alloy design/optimization and microstructure control during the processing of advanced metallic materials.This paper is to highlight recent progress of CDK in research with great focus on novel Ti and Zr alloys,which was largely performed in the authors’group.It ends with one representative example of the applications of CDK,coupled with CT,quantitative phase field,and three-dimensional(3D)statistical calculation,in designing the heattreatment schedule for the dual phase(αβ)Ti–6Al–4V alloys.     

Anomalies in mid-high-temperature linear thermal expansion coefficient of the closed-cell aluminum foam

Low-density closed-cell aluminum foam is promising to be used as load-bearing and thermal insulation components. It is necessary to systematically study its thermal expansion performance. In this work, linear thermal expansion coefficient(LTEC) of the closed-cell aluminum foam of different density was measured in the temperature range of 100–500 °C. X-ray fluorescence was used to analyze elemental composition of the cell wall material. Phase transition characteristics were analyzed with X-ray diffraction and differential scanning calorimetry. LTEC of the closed-cell aluminum foam was found to be dominated by its cell wall property and independent of its density. Particularly, two anomalies were found and experimentally analyzed. Due to the release of the residual tensile stress, the LTEC declined and even exhibited negative values. After several thermal cycles, the residual stress vanished. With temperature higher than 300 °C,instantaneous LTEC showed hysteresis, which should result from the redistribution of some residual hydrogen in the Ti2Al20 Ca lattice.     

带电胶体系统固液相变的分子动力学研究

在修正Yukawa相互作用的基础上，采用常温分子动力学方法数值研究了带电胶体系统的大离子屏蔽效应和多分散性效应对其固液边界的影响．研究结果发现，在屏蔽长度较大时，固液相变曲线出现了明显偏差．初步定性认为这种相边界偏差现象来自于系统多体效应的增强．另外，数值研究了固液相变时键接取向序参数的变化．     

Abnormal thermal shock behavior in electrical conductivity of Ti2SnC

Some ternary carbide and nitride ceramics have been demonstrated to exhibit abnormal thermal shock behavior in mechanical properties. However, the influence of thermal shock on other properties is not clear. This work reports on the influence of thermal shock on electrical conductivity of Ti_2SnC as a representative member of ternary carbides. Abnormal change in electrical conductivity was first demonstrated during quenching Ti_2 SnC in water at 500-800 ℃. The residual electrical conductivity of the quenched Ti_2SnC gradually decreased with increasing temperature, but abnormally increased after quenching at 600 ℃. The microstructure of surface cracks was characterized. The main mechanism for the abnormal electrical conductivity recovery is that some narrow branching cracks are filled by metallic Sn precipitating from Ti_2SnC.     

Ti/Al2O3梯度材料的结构设计与制备

摘要：选择Ti／Al2O3体系的梯度功能材料,利用有限元软件分析制备过程中产生的残余热应力后,得到最佳组成分布指数P=0．80,按照此设计结果利用热压烧结工艺制备出结构致密、形貌完整的Ti／Al2O3梯度功能材料,并对其进行了显微组织结构分析。     

Ti/Al2O3梯度功能材料的制备

选择Ti和Al2O3作为研究体系，利用有限元软件分析制备过程中产生的残余热应力后．得到最佳组成分布指数。按此结果进行组成与结构设计，利用真空热压烧结工艺制备出结构致密、形态完整的Ti／Al2O3梯度功能材料。     

Atomic packing and short-to-medium range order evolution of Zr-Pd metallic glass

A larger-scale Zr₇₀Pd₃₀ alloy system has been simulated using molecular dynamics (MD) to investigate structure evolution in Zr₇₀Pd₃₀ metallic glass. The simulated pair distribution function of Zr₇₀Pd₃₀ metallic glass agrees well with the experimental results. Voronoi polyhedron analysis indicates that the icosahedra are not randomly distributed in space, but form characteristic intercrossed icosahedral clusters with medium-range order. Intercrossed icosahedral clusters are the dominant local configurations in Zr₇₀Pd₃₀ metallic glass and probably cause the quasicrystalline phase discovered in Zr₇₀Pd₃₀ metallic glass.     

Atomic packing and short-to-medium range order evolution of Zr-Pd metallic glass

A larger-scale Zr70Pd30 alloy system has been simulated using molecular dynamics (MD) to investigate structure evolution in Zr70Pd30 metallic glass. The simulated pair distribution function of Zr70Pd30 metallic glass agrees well with the experimental results. Voronoi polyhedron analysis indicates that the icosahedra are not randomly distributed in space,but form characteristic intercrossed icosahedral clusters with medium-range order. Intercrossed icosahedral clusters are the dominant local configurations i...     

Preparation and performances of bulk porous Al foams impregnated with phase-change-materials for thermal storage

Shape-stabilized phase change materials (PCMs) exhibit desirable thermal storage properties and are used for energy conservation systems. This study is focused on the preparation and thermal-/dynamic-mechanical properties of the bulk porous Al foams impregnated with organic PCMs such as paraffins and stearic acid. The results indicated that the new shape-stabilized PCMs composites could be produced by a simple and eco-friendly constant-pressure impregnation method. The filling fraction of PCMs was approximately more than 80% for the impregnated samples with vacuuming or without vacuuming. The shape-stabilized PCMs/Al-foam composites exhibited considerable latent thermal storage potential for good interface, desirable phase-change temperature range and latent heat values (72.9 kJ/kg for the paraffin/Al-foam composite and 66.7 kJ/kg for the stearic acid/Al-foam composite). Moreover, the impregnation of PCMs improved the dynamic-compression yield strength, durability and resistance to oxidation of Al foams and made its ideal energy-saving materials.     

IIB与IVA族原子光谱中组合跃迁几率的计算

本文应用屏蔽氢模型，计算IIB、IVA族原子光谱中共振跃迁几率Are；通过混合角得到组合跃迁几率Ain，其结果与实验一致.     

WOOD/PCM composite with enhanced energy storage density and anisotropic thermal conductivity

Phase change materials (PCMs) have great potential in energy-saving and environmental field due to their high latent heat. The deficiencies that restrict the application of PCMs are their poor thermal conductivity and liquid leakage after phase change. To shoot these problems, a thermally-induced flexible WOOD/PCM composite with enhanced energy storage density and anisotropic thermal conductivity has been proposed. This composite consisted of polyethylene glycol 6000 (PEG6000), delignified balsa wood and boron nitride (BN). The results revealed that the melting enthalpy and freezing enthalpy of WOOD/PEG6000 composite were 209.3 ?J/g and 214.9 ?J/g, which had an augment of about 8% comparing with pure PEG6000. After adding 33 ?wt% BN to the composite, its thermal conductivity in the out-of-plane direction reached 0.96 ?W/(m·K), while the radial thermal conductivity was 0.36 ?W/(m·K). The controllable anisotropic thermal conductivity implies a good application in the environment where forced unidirectional heat dissipation is needed. Furthermore, the composite also shows excellent thermal induced flexibility, such as bending and compression, which is significant in reducing thermal contact resistance with substrates in application. This work indicates that the prepared PCM composite has a great potential application in thermal energy storage and thermal management.     

弦宇宙中的相变动力学模型

研究了弦宇宙中的相变动力学模型,分析了极早期宇宙中的超弦相变和QCD相变．另外,计算了标度因子的膨胀比和弦耦合常数的变化比．     

从定标粒子理论看溶剂分子参量对液相反应速率的影响

本文在已有工作的基础上,以定标粒子理论为理论基础,以乙酸乙酯在(水 乙醇)和(水 二甲亚砜)两种不同溶剂中的皂化反应为研究对象,对溶剂分子的各种参量对该反应的自由能变的贡献进行了理论计算,并对各参量的影响程度进行了讨论。总的结论与实验结果的一致性较好。     

传统图形在包装设计中的流变

中国传统图形是中华民族的精华,代表了中华民族的悠久历史,体现了民族内涵与中华民族自身具有的艺术特色,其纹样造型、色彩表现与深厚的内韵在当今包装设计中被广为采用并赋予新的含义,体现了新的时代特征与独特的艺术魅力。     

岩石的微细缺陷对外载响应概率的实验与模拟

在PM空间中,隐含内力效应的滞回细观单元在对外载响应过程中,由于部分单元是否响应存在着不确定性,导致循环加载时滞回圈的不稳定.外载频率和温度不同,岩石中微细观结构参与对宏观外力和温度响应的转换概率亦不同.通过单轴和三轴循环加载和数值模拟获得：频率越高,微细观结构对外力响应的转换概率越小,自适应调整时间越短,残余应变也就越小,滞回圈越容易趋于稳定;随着温度不断升高,微细观结构对温度响应的转换概率增大,自适应调整的时间就越长,滞回圈向应变增大方向散开趋于不稳定.所以,岩石中的细观裂纹、孔洞、晶粒边界也存在对外载响应的概率,降低频率与升高温度都将导致滞回圈趋于不稳定,显示降低外载频率（增长每一个循环载荷的作用时间）与升高温度具有某种等效性.     

Burn-resistant behavior and mechanism of Ti14 alloy

The direct-current simulation burning method was used to investigate the burn-resistant behavior of Ti14 titanium alloy. The results show that Ti14 alloy exhibits a better burn resistance than TC4 alloy (Ti–6Al–4V). Cu is observed to preferentially migrate to the surface of Ti14 alloy during the burning reaction, and the burned product contains Cu, Cu₂O, and TiO₂. An oxide layer mainly comprising loose TiO₂ is observed beneath the burned product. Meanwhile, Ti₂Cu precipitates at grain boundaries near the interface of the oxide layer, preventing the contact between O₂ and Ti and forming a rapid diffusion layer near the matrix interface. Consequently, a multiple-layer structure with a Cu-enriched layer (burned product)/Cu-lean layer (oxide layer)/Cu-enriched layer (rapid diffusion layer) configuration is formed in the burn heat-affected zone of Ti14 alloy; this multiple-layer structure is beneficial for preventing O₂ diffusion. Furthermore, although Al can migrate to form Al₂O₃ on the surface of TC4 alloy, the burn-resistant ability of TC4 is unimproved because the Al₂O₃ is discontinuous and not present in sufficient quantity.     

1Cr18Ni9Ti热喷涂层在含硫油品中的耐蚀性研究

针对含硫油对石油炼制设备腐蚀严重的实际 ,研究了热喷涂 1 Cr1 8Ni9Ti层对设备进行腐蚀防护 .测定了涂层的孔隙率以及不同温度、不同硫浓度下 1 Cr1 8Ni9Ti涂层的腐蚀速率 .用化学反应动力学理论模型模拟了此腐蚀过程 ,求出了反应过程的反应活化能、反应速率常数和反应速率方程 ;并用三电极电化学研究系统测试了 1 Cr1 8Ni9Ti涂层在含硫油中的极化曲线 ,认为 1 Cr1 8Ni9Ti涂层在含硫油中的腐蚀为电化学腐蚀控制过程 .     

包装设计文化的民族性与时代性

在商品经济快速发展的今天,包装设计对于吸引顾客、促进销售,进而带动经济发展的作用不言而喻。包装设计具有民族性,同时又具有时代性,二者是相辅相成的,在国内外的包装设计中已有了不少成功的范例。基于我国包装设计的现状,本文作者提议:在设计中应将设计的民族性与时代性相结合,树立起包装设计应该将二者相结合的新的设计理念,以适应当前经济社会发展的需求。     

瓦楞纸箱包装设计的分析和计算

本文以国家标准GB5033，GB5034为设计依据(不包括纸盒结构设计)。对瓦楞纸箱及衬件规格尺寸、中包装和外包装组装排列及纸箱省料的校核进行了可靠性的分析与计算，使瓦楞纸箱结构合理，所花费的包装和运输费用最少。     

原子力显微镜相位象的理论和应用

文章讨论了原子力显微镜在轻敲模式下相位象的两类主要理论,简谐近似理论和能量理论;介绍了相位象在软材料如聚合物等表面分析研究上的应用,以及目前相位象研究的新问题。