双模晶体相场研究形变诱导的多级微结构演化

本文采用双模晶体相场模型,计算了双模二维相图;模拟了形变诱导六角相向正方相转变过程的多级微结构演化,详细分析了位相差、形变方向对位错、晶界、晶体结构、新相形貌的影响规律.模拟结果表明:形变方向影响正方相晶核的形核位置和生长方向,拉伸时正方相优先在变形带上形核,垂直于形变方向长大,而压缩时正方相直接在位错和晶界的能量较高处形核,平行于形变方向长大;位相差对形变诱发晶界甄没过程有显著影响,体现在能量峰上为,小位相差晶界位错的攀滑移和甄没形成一个能量峰,大位相差晶界位错攀滑移和甄没因分阶段完成而不出现明显的能量峰;形变诱导相变过程中各种因素相互作用复杂,是相变与动态再结晶的复合转变.     

晶体相场法研究预变形对熔点附近六角相/正方相相变的影响

应用双模晶体相场模型计算二维相图,并模拟了在熔点附近预变形和保温温度对六角相晶界演化以及六角相/正方相相变的影响.研究发现:在相变初期,当预变形为零、保温温度离熔点很近时在晶界发生缺陷诱发预熔;增大预变形,变形与缺陷的交互作用在熔点附近诱发预熔;随着预变形的进一步增大,变形在畸变处同时诱发液相和正方相,且预变形越大、保温温度越接近熔点,液相生长越明显,反之正方相生长明显.持续保温使得畸变能释放,晶粒最终完全转变为平衡正方相.模拟结果表明:预变形六角相在熔点附近保温时,由于晶界固有缺陷和预变形双重作用使得原子无序度增加,从而在晶界或其他缺陷处产生液相,待能量释放后晶粒再转变成平衡正方相,进而延缓了六角相/正方相相变时间.     

晶体相场方法模拟纳米晶生长过程

双模的PFC模型能够很好地模拟纳米晶的晶粒长大,可以在二维平面显示出不同晶面类型的晶粒长大过程、不同错配度和晶粒取向的晶界结构,还可以模拟出准共格晶界,观察到晶界处由于错配度不同引起的位错结构。这些模拟得到的结果,对实现人工控制纳米晶晶界结构,指导实验设计具有新型纳米晶界的结构材料具有重要意义。     

Cr二维单层薄片中Jahn-Teller效应的第一性原理研究

采用基于密度泛函理论的第一性原理计算,本文对Cr单层薄片的一系列二维结构（长方、正方、六角、斜方和中心长方晶格）进行了结构稳定性和电子性质研究.结果表明,在Cr的二维体系中,对称性较低的斜方晶格和中心长方晶格是稳定的,对称性较高的正方和六角晶格是不稳定的,而长方晶格的形成能很小.Cr二维原子薄片的两种稳定结构都是六角结构畸变的结果,六角晶格的键角减小时会形变成斜方晶格,键角增大时会形变成中心长方晶格,这是由于Jahn-Teller效应使简并能级自发破缺,继而结构产生降低对称性的形变,最终使得体系变得稳定.     

Nb二维原子薄片中的Jahn-Teller效应

使用基于密度泛函理论的第一性原理平面波赝势法，研究了Nb二维单层原子薄片的结构稳定性和电子结构性质.对其所有的二维晶格结构的计算表明，由于Jahn-Teller效应，对称性较高的正方和六角晶格都是不稳定的二维结构.而稳定的二维结构是由对称性较高的六角晶格畸变后形成的对称性较差的斜方和中心长方结构.Nb单层原子薄片不能形成长方晶格结构.通过计算电子结构和Jahn-Teller效应，进一步讨论了这些结构的相对稳定性以及各二维晶格结构的电子能带和态密度等性质. 关键词： Nb原子薄片 Jahn-Teller效应 电子结构 从头计算     

Fe原子薄片的磁性:第一性原理计算

使用基于密度泛函理论的第一原理方法,对Fe单层原子薄片在二维正方、二维六角晶格下的电子结构和磁学性质进行了系统研究.结果表明,二维正方、二维六角以及bcc晶格在平衡晶格常数下都具有磁性,其单位原子磁矩分别为2.65,2.54和2.20μ_В.对二维晶格在被压缩和被拉伸时的磁性计算表明,随着晶格的被拉伸,当最近邻原子间距大于4.40时,铁原子间的键合被拉断,体系单位原子的磁矩趋于孤立Fe原子的磁矩4μ_В;随着原子键长的减小,各体系的磁矩 关键词： Fe 原子薄片 磁性 从头计算     

晶格中心插入体的对称性及取向对二维声子晶体带隙的影响

以二维钢/气体系声子晶体为模型,采用平面波法研究了圆柱正方及六角晶格中心添加插入体的对称性及取向与带隙的关系,给出了四方、六方、八方及圆柱插入体结构的带隙分布图及带隙随柱体取向的变化关系图.发现在低填充率条件下,插入体的截面形状与晶格类型相同时最有利于能带简并态的分离而获得带隙,但填充率较高时,采用高对称性的插入体可以获得最宽的带隙.正方晶格中心插入体取向对带隙的影响要比在六角晶格中更为显著.对四方柱正方晶格声子晶体的研究表明,仅旋转原柱体要比在其中心插入柱体后旋转更容易获得低频宽带隙,单独运用添加柱体或旋转非圆柱体来降低晶格对称性以获取低频带隙的方法要比同时使用两种方法效果更好.此外,从机理上对计算结果进行了解释.     

两相钛合金再结晶退火组织与织构演变的蒙特卡罗模拟

蒙特卡罗(MC)方法被广泛应用于模拟金属材料在退火过程中的静态再结晶行为. 在已有两相材料晶粒长大MC模型基础上, 引入形核阶段, 综合考虑再结晶晶粒吞并形变晶粒和再结晶晶粒竞争长大两种情况, 建立了退火时两相合金再结晶MC模型.结合电子背散射衍射所测 初始晶粒形貌、相成分、晶体学取向及应变储能相对值, 该模型被应用于TC11钛合金退火过程中的微观组织及织构演变模拟.结果表明, 所建模型能够较好体现退火过程中两相晶粒的形核及晶粒长大行为. 与β相相比较, α相具有较低的再结晶速率和较高的晶粒长大速率, 前者主要归结于α相较低的初始应变储能, 后者则体现了该条件下初始组织形貌、分布及两相比例对晶粒长大具有重要影响; 由于非均匀形核的影响, 模拟得到的再结晶速率变化与 假设均匀形核的Johnson-Mehl-Avrami-Kolmogorov 再结晶方程存在明显差异.同时, 两相的基本织构特征在退火过程中无明显变化, 但织构强度增加. 关键词： 两相钛合金 再结晶 蒙特卡罗方法 织构     

基于正方和六角排列结构光子晶体对发光二极管出光效率的研究

采用时域有限差分（finite-difference time-domain, FDTD）方法计算正方和六角排列圆形光子晶体的能带结构,研究了光子晶体占空比对能带的影响,找到一组获得带隙个数最多的二维光子晶体的几何结构参数;采用FDTD方法计算具有该参数的光子晶体的发光二极管（LED）出光效率,模拟表明该结构参数的正方和六角排列圆形光子晶体提高了GaN基蓝光LED出光效率5—6倍,六角排列优于正方排列;利用禁带理论、等效介质理论分析了增透机理. 关键词： 光子晶体 能带 出光效率 发光二极管     

光子晶体缺陷结构的特性

基于平面波展开法,设计了二维正方晶格和三角晶格光子晶体缺陷结构,数值模拟了TE模、TM模式的光子晶体禁带特性,计算了二维三角晶格光子晶体缺陷结构的模式分布。结果表明,光子晶体缺陷结构能够形成很好的禁带特性和模式结构,研究结论为光子晶体波导器件的开发提供参考。     

Exploring the origin of variant selection through martensite-austenite reconstruction

An approach of near neighbour correlation, with manual intervention, was developed for reconstructing parent austenite microstructure in a martensitic stainless steel. This was validated in a ferrite-austenite dual structure. Two-hundred and twenty randomly selected austenite grains were reconstructed from the experimental EBSD (electron backscattered diffraction) measurements. From these reconstructions, martensite variant selection was quantified as the number of variants (n_V) and the variant selection index (VSI: a statistical index for the relative area fractions of the variants). For each prior austenite grain, both n_V and VSI appeared to depend on the associated transformation (austenite-martensite) strain. Selection of common variants between two neighbouring austenite grains was related to the presence of 60°<111?>?or Σ3 boundary in the austenite phase and corresponding minimisation of the transformation strain.     

High-Temperature Behavior of SiO2 at Grain Boundaries in TZP

The chemical reaction between SiO₂ and tetragonal zirconia polycrystal (TZP) was directly observed using a TEM in-situ heating technique in order to understand the behavior of SiO₂ in TZP at high temperatures. Their dynamic interaction was recorded up to about 1400°C using a CCD camera-video system connected to the TEM. Most of SiO₂ phase dissolved into the ZrO₂ grains above 1300°C. On the other hand, during cooling from the high temperature to around 400°C, amorphous SiO₂ reprecipitated from the surface of ZrO₂ grains and formed a thin layer around the ZrO₂ grains. This result agrees well with the fact that silicon segregates in the vicinity of grain boundaries in SiO₂-doped TZP. In order to confirm the grain boundary segregation at high temperatures, we investigated grain boundaries in quenched specimens by high resolution electron microscopy (HREM), energy dispersive X-ray spectroscopy (EDS) and electron energy-loss spectroscopy (EELS). It was found that no amorphous phase was present between two adjacent grains in the quenched samples. EDS analysis revealed that silicon segregated at the grain boundaries and that the segregation layer was wider than that in as-sintered specimens. The electron energy loss near edge structure (ELNES) of O K-edge was measured from both grain boundary and grain interior in quenched specimen, and their spectra were interpreted by a first principles molecular-orbital (MO) calculation using the discrete-variational (DV)-X method.     

氩气/空气介质阻挡放电自组织超六边形斑图实验研究

采用双水电极介质阻挡放电装置,在氩气/空气混合气体放电中,在三种边界条件下得到了一种新型的超六边形斑图.给出了超六边形斑图的傅里叶变换及其不同模强度随旋转角的变化.实验测量了超六边形斑图随空气含量和外加电压变化的相图.研究了超六边形斑图的时空动力学,发现超六边形斑图是由两套子结构嵌套而成.在四边形边界条件下,研究了放电面积的大小对斑图模式选择的影响.发现超四边形斑图的形成受边界条件影响很大,而超六边形斑图则是自组织的结果. 关键词： 介质阻挡放电 超六边形斑图 时空动力学 边界条件     

In situ SEM studies of the transformation sequence of multistage martensitic transformations in aged Ti-50.8 at.% Ni alloys

The transformation behaviour of the multistage martensitic transformation in aged Ti-50.8 at.% Ni alloys was investigated by differential scanning calorimetry (DSC) and in situ scanning electron microscopy (SEM). The specimens aged from 673 to 748?K for 3.6?ks under an unregulated heat treatment atmosphere exhibited the double-stage transformation during cooling. The quadruple-stage transformation was observed in the specimens aged at 773 and 798?K, and the triple-stage transformation appeared in the specimen aged at 823?K under an unregulated heat treatment atmosphere. The distribution and size of Ti₃Ni₄ precipitates were heterogeneous in these specimens. The single-stage transformation in the specimen aged at 848?K was similar to that of the solution-treated specimen. In the forward quadruple-stage transformation, the R-phase transformation occurred in the intermediate region and around the grain boundary. The first martensitic transformation, which corresponded to the M1 peak in the DSC cooling curve, took place in the intermediate region of grains via the R phase. The second transformation, which corresponded to the M2 peak, occurred around the grain boundary via the R phase. The final transformation, which corresponded to the M3 peak, arose directly from the B2 parent phase at the grain centre. The transformation sequence and areas described above were quantitatively verified by comparing the SEM observations with the DSC measurements. The transformation sequence of the triple-stage transformation was also discussed.     

核壳结构对弛豫铁电体介电行为的影响

介电弥散和介电隔离率的温度非线性关系是弛豫铁电体的主要特征. 通过对掺杂成分以线性梯度递减的核壳结构进行热力学函数分析, 认为核壳结构能够在低温区保持较高的介电常数, 但不能导致介电隔离率与温度的非线性关系. 通过对不同浓度掺杂的铁电体扩散相变的比较, 认为掺杂浓度会影响晶粒掺杂成分的不均匀性, 在较宽的分布条件下会导致介电隔离率与温度的非线性关系. 因而在介电常数的峰值温度区域, 顺电相与铁电相的晶粒共存. 温度变化会影响两相比例及铁电畴的变化, 从而导致弛豫铁电体的介电弥散性. 核壳结构会增大介电弥散性. 铁电陶瓷的掺杂物种类、掺杂物浓度和烧结温度均会影响核壳结构的成分不均匀性和介电弥散性.     

不同六方氮化硼向立方氮化硼的转化行为

 利用X射线衍射法分析了7种六方氮比硼原料的结晶度、晶粒度和晶格常数，研究了高温高压下六方氮比硼（hBN）向立方氮比硼（cBN）的转化行为和转化率。结果表明，结晶度高和晶粒度细的六方氮化硼易于转化，有利于cBN的成核。     

Solid–state diffusion–controlled growth of the phases in the Au–Sn system

The solid state diffusion-controlled growth of the phases is studied for the Au–Sn system in the range of room temperature to 200 °C using bulk and electroplated diffusion couples. The number of product phases in the interdiffusion zone decreases with the decrease in annealing temperature. These phases grow with significantly high rates even at the room temperature. The growth rate of the AuSn₄ phase is observed to be higher in the case of electroplated diffusion couple because of the relatively small grains and hence high contribution of the grain boundary diffusion when compared to the bulk diffusion couple. The diffraction pattern analysis indicates the same equilibrium crystal structure of the phases in these two types of diffusion couples. The analysis in the AuSn₄ phase relating the estimated tracer diffusion coefficients with grain size, crystal structure, the homologous temperature of experiments and the concept of the sublattice diffusion mechanism in the intermetallic compounds indicate that Au diffuses mainly via the grain boundaries, whereas Sn diffuses via both the grain boundaries and the lattice.     

4 GPa压力处理对T8钢在加热过程中固态相变动力学的影响

本文通过差示扫描量热分析(DSC)法测试了经4 GPa压力处理前后, T8钢在加热过程中固态相变温度和转变时间,计算其相变激活能和Avrami指数, 并结合金相组织观察, 探讨了4 GPa压力处理对T8钢在加热过程中固态相变动力学的影响.结果表明: 4 GPa压力处理能使T8钢组织中形成奥氏体的温度向低温移动, 相变时间和Avrami指数减小, 相变激活能增大, 有利于形成尺寸细小的晶粒, 但对其相变机理的影响不大.