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1.
用XRD,SEM和TEM研究新型配合物Cu(C3N2H4)2(C4H5O4)2的超分子结构和微观形貌,并对新型晶体的平衡外形进行模拟计算,结果表明:该配合物分子具有丁二酸桥联的双核铜结构,中心铜离子处在2个咪唑和4个丁二酸以单齿配位组成的八面体中心,在ab平面,分子中有十四元大环,环内Cu(1)-Cu(2)原子间距为0.8031nm,C(2)-C(2′)为0.4183nm;在ac平面,沿着[010]方向分子内呈现凹的六边形纳米级孔洞;沿[100]方向分子依靠弱的氢键作用,层状堆积成三维超分子结构。此外,随着丁二酸的碳链沿[001]方向无限延伸,形成以铜离子为交叉中心的带状拓扑构型。SEM观察到晶体表面形成有明显的凹坑,区域呈现层状阶梯,说明晶体在(100)面遵照台阶-扭折模型呈层状生长结晶。TEM微区形貌像显示晶体存在条纹和缺陷结构,整体保持柱状构型,这与模拟的晶体平衡外形呈柱状一致。模拟结果表明晶体最易外显晶面为(100)面,外显比例达41.247%,这与晶体超分子层沿[100]方向通过氢键作用堆积,键作用力较弱密切相关。 相似文献
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钨酸铅晶体是一种非化学计量化合物,缺陷丰富,蕴含着利用掺杂产生新效应和开发新功能的广泛可能性。探讨了不同浓度La3 掺杂对于钨酸铅晶体发光性能的影响,如热释光、X射线激发发光、光致发光等。La3 掺杂有效地抑制了陷阱中心,使发光受到强烈的抑制,在高浓度掺杂的钨酸铅中,激发机制有所改变,通过XPS测试的结果分析了不同浓度La3 掺杂机制。低浓度掺杂中,La3 取代Pb2 ,形成缺陷复合体[2(La3Pb ).-(VPb)″];高浓度掺杂晶体中,La3 离子不但占据Pb2 位置,而且也会占据W6 位置(La3W ),产生La3 的自补偿机制,形成La3 的自补偿对[(La3W )-(La3Pb ).]-(VO)..或缺陷聚集体[3(LaP3b ).-(La3W )]。 相似文献
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从晶体结构化学角度出发，分析了金的电子结构及性质、黄铁矿晶体结构特点、二氧化硅的电子结构特点和石英晶体表面特征；探讨了Au^＋和Au^－离子形式分别替代Fe^2 离子和S^2-离子的形成机理以及以可见金方式在黄铁矿中的赋存机制；认为金在黄铁矿中的富集主要与其晶体结构有关，特别是与黄铁矿中Fe-S，S-S，Au-S和Fe-Au键的电子结构特点有关；应用稳定配合物的18电子规则和晶体生长的界面相模型探讨了石英含金机理；研究表明，石英含金不仅与石英表面的结构、内部缺陷和表面特征有关，还与石英生长的环境有关，尤其是与石英表面键的电子结构特点有关，并主要受石英晶体生长过程中的界面相的控制。 相似文献
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用晶体场理论研究了方镁石中Cr~(3+)离子的零场劈裂D随单轴压力的变化,发现杂质离子附近的局部压缩率的确不同于基质晶体的压缩率,即由于Cr~(3+)离子附近有阳离子空位出现,空位附近的氧离子将更易于向空位压缩,造成局部压缩率不同于基质晶体压缩率。 相似文献
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碳酸盐矿物热分解机理的研究 总被引：6，自引：2，他引：6
本文主要根据碳酸盐矿物的热分析结果,研究不同的碳酸盐矿物热分解温度不同的机理,以及影响同一种碳酸盐矿物分解性质的物理化学因素。不同碳酸盐矿物热分解温度不同,这种差别可用构成碳酸盐矿物晶体的金属阳离子与CO_3~(2-)离子之间的结合力不同来解释。影响同一种碳酸盐矿物热分解温度的因素:一是其组分中少量化学杂质在加热时的热反应与碳酸盐矿物的热分解反应互相影响,使其热分解温度提前或推迟;二是在其晶体结构中存在类质同象的离子置换现象,不同的金属阳离子与CO_3~(2-)离子的结合性质不同,使原来很规则的晶体结构中出现一些不规则部分,这些不规则部分的热分解与规则部分有差异,就必然影响碳酸盐矿物的热分解。 相似文献
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质谱计蒸发-沉积测定单颗粒锆石年龄原理及讨论 总被引：5，自引：2，他引：5
本文讨论了锆石由于铅丢失造成的自晶体表层到晶体内部放射成因(~(207)Pb/~(206)Pb)_R的变化趋势;用热离子质谱计直接进行单颗粒锆石蒸发-沉积测年时,锆石在热离子质谱计灯丝上加热蒸发和在冷灯丝上沉积时物质的分布状况;锆石中的U-Pb体系是否为封闭体系的差别标志;与单颗粒锆石测年有关问题的讨论。 相似文献
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一、引言矿物的晶体场光谱(也称光学吸收光谱)、红外光谱以及穆斯堡尔谱的研究,在理论上和实际上都具有重要意义。矿物的晶体场光谱,可以给出过渡族离子的晶体场分裂和晶休场稳定能,从而研究位置分布及阳离子有序—无序状态和解释热力学性质;根据过渡族金属离子的晶体场稳定能,可以对过渡金属离子在地壳中的分布做出合理的解释。矿物 相似文献
10.
通过对α-石英自然晶面六方柱面(100)和(010)、菱面体正形面(101)与菱面体负形面(011)、以及介于上述自然晶面之间的切面进行腐蚀形貌的观察研究发现,石英晶体同种单形的晶面(切面)腐蚀坑形态相同,但方位可以有变化,不同单形的晶面(切面)腐蚀坑形态不同;同一单形的正形与负形腐蚀坑形状不同;蚀坑形态能够反映晶体的对称性。α-石英晶体各晶面(切面)的蚀坑形态在三维空间分布的投影图可用于岩石中α-石英晶体的定向及缺陷研究。这一观察研究对厘清α-石英晶体腐蚀形貌立体全方位的对称关系、指导岩石中α-石英晶体的定向研究具有理论与实际意义。 相似文献
11.
Michael A. Carpenter 《Physics and Chemistry of Minerals》1979,5(2):119-131
Antiphase domains in pigeonite arise from a displacive transformation whereas in omphacite they are due to cation ordering. Their properties and behaviour are quite distinct. Domains in pigeonite are elongate, coarsen by a homogeneous and rapid mechanism and have irregular boundaries which are susceptible to the segregation of cations. In omphacite they tend to be equiaxed with smoothly curving boundaries and they coarsen extremely slowly. A heterogeneous mode of coarsening has been postulated to explain some of the observed domain distributions. A brief review of antiphase textures in other minerals, in particular the type (b) and type (c) domains in calcic plagioclase, show many of these properties to be characteristic of the transformation by which they formed, i.e., displacive or order/disorder. It is suggested that displacive type antiphase boundaries have relatively low surface energies and that their migration requires only small atomic displacements locally. In contrast, the chemical interactions associated with mistakes in the cation ordering sequence at antiphase boundaries in an ordered phase give a relatively higher excess free energy. Furthermore their movement requires the exchange of cations between sites at the boundary and hence domain coarsening is slow. The factors which control the domain size in natural specimens have been evaluated qualitatively. For the purpose of comparing thermal histories only domains with a regular size distribution in homogeneous areas of crystal which are free of defects should be used. 相似文献
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The radiation resistance of zircon (ZrSiO4) was comparatively tested with computer simulations of four different sets of parameters of interatomic potentials. The energies of Frenkel pairs (FP) for Zr, Si, and O atoms were calculated using the Mott-Littleton method in approximation of isolated defects. The difference between the FP energies calculated for four potentials and the FP energies obtained ab initio is the least in the one of the four calculated potentials that takes into account the ab initio data for Zircon 3. The formation of an atomic displacement cascade (ADC) after the passage of the initially knocked-out Th atom with energy of 20 keV was investigated using the molecular dynamics method. The number of FP in ADC reaches 5300 to 61 900, depending on the chosen potential. The number of FP at the end of the simulation varies from 480 to 4970. The distribution of internodal oxygen atoms in zircon has been studied. It is shown that within a time (t) interval of 0?C0.1 ps (ballistic stage), the internodal oxygen atoms knocked-out from the initial equilibrium site are predominant (O1 defects). Thereby the Si-O bond is ruptured. The mean displacement of those defects is 2?C3 ?. The probability of their survival is 34?C73% depending on the chosen potential. After t = 0.1 ps (onset of the thermal stage), many SiO4 tetrahedra in zircon are displaced with formation of a great amount of internodal oxygen atoms, because the Si-O bond is not ruptured. The mean displacement of those O2 defects is 1 ?; the probability of their survival is insignificant: 1.5?C3.0% depending on the chosen potential. The total amount of internodal oxygen atoms consists of O2 defects (19?C25%) and largely of O1 defects. A parameter characterizing that part of the energy of the initially knocked-out atom, which is consumed for FP, has been introduced. The physically acceptable values of this parameter (<1) are obtained only for Zircon 3 potential. The results show that a substantial discrepancy in relative amounts of Si and O atoms with displacements for 0.3?C0.5 ? from the equilibrium site exists for different potentials. In particular, the number of FP in zircon diminishes with decrease in mobility of atoms. It has been established that the lower the mobility of atoms, the lower the number of FP, and the most reasonable consistency with the preset conditions of the computer simulation is provided by Zircon 3 potential. 相似文献
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The results of spectroscopic and structural studies of phase composition and defects in nanodiamonds from Efremovka (CV3) and Orgueil (CI) chondrites indicate that nitrogen atomic environment in meteoritic nanodiamonds (MND) is similar to that observed in synthetic counterparts produced by detonation and by the Chemical Vapor Deposition (CVD)-process. Most of the nitrogen in MND appears to be confined to lattice imperfections, such as crystallite/twin boundaries and other extended defects, while the concentration of nitrogen in the MND lattice is low. It is suggested that the N-rich sub-population of MND grains may have been formed with high growth rates in environments rich in accessible N (i.e., N in atomic form or as weakly bonded compounds). For the first time the silicon-vacancy complex (the “silicon” defect) is observed in MND by photoluminescence spectroscopy. 相似文献
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天然金刚石孪晶的X射线衍射与形貌研究 总被引：1，自引：1，他引：1
本文利用X射线衍射和形貌术方法研究了辽南天然金刚石孪晶体。发现晶体中存在有孪晶界、位错、生长带和亚结构等多种缺陷。文中对部分位错进行了详细讨论,并确定其特征量;同时还分析各种缺陷的空间分布特点及其与孪晶界面的关系。 相似文献
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The IR spectrum of an alpine, hydrothermally formed diopside containing 17 wt ppm H2O consists of three main OH absorption bands centred at 3647, 3464 and 3359 cm−1. Jadeite from a Californian vein occurrence is characterised by bands at 3616 and 3557 cm−1 and contains about 197 wt ppm H2O. Based on the pleochroic scheme of the OH absorption bands in diopside, OH defect incorporation models are derived on the
basis of fully occupied cation sites and under the assumption of M1 and M2 site vacancies; OH defects replacing O2 oxygen
atoms are most common. The less pronounced OH pleochroism and the broad band absorption pattern of jadeite indicate a high
degree of OH defect disordering. The pleochroic scheme of the main absorption bands at 3616 and 3557 cm−1 implies partial replacement of O2 oxygen atoms by OH dipoles pointing to vacant Si sites. Under the assumption of M1 and
M2 site vacancies, O1–H and O2–H defects are also derivable. OH incorporation modes assuming Si-vacancies should be considered
for jadeite-rich clinopyroxenes formed in deep crust and upper mantle regions. 相似文献
16.
Fission tracks and point defects in natural zircon are directly observed by a 1 MV electron microscope at atomic resolution for three types of samples adjusted to the 100 orientation. Lattice planes intersecting the fission tracks at high angles are distorted in a rather irregular manner over a wide region up to more than 100 Å wide. Diameter of the tracks, ranging from 25 Å to 40Å, is much narrower than those so far reported for the U-doped synthetic zircon (100–200 Å), UO2 thin film (100 Å), mica (66 Å, 240 Å) or fluorophlogopite (150 Å). The fact that fairly long tracks thousands of angstroms in length are observed in thin 100-oriented sample hundreds of angstroms in thickness and that some of them are nearly parallel to a low index lattice plane suggest a possible occurrence of channelling in the process of track formation. Parallel tracks often observed in chemically etched specimens support the idea of channelling. Slightly bent tracks are sometimes observed. It is concluded from computer simulation that many contrast anomalies of bright and dark spots in the lattice image are due to point defects of vacancies and interstitial atoms, mainly produced by the direct atomic collision with α-particles or by passage of ionizing nuclear particles. Optimum conditions of the observation of point defects with highest contrast are studied. One interstitial Zr atom or one Zr ion vacancy will give very low contrast and will be not detectable unless the crystal is less than two unit cells thick. A pair of Zr ion vacancies, however, yields extended detectable limit of thickness. Some of the observed defects are in good accordance with those simulated. 相似文献
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Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in Mg2SiO4 forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $\frac{1}{2}[001]$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. 相似文献
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The apparent lack of transformation-induced domains and stacking disorder defects in natural dolomites is considered in light of the different types of order in the dolomite structure. Experimentally produced twin domain boundaries and basal stacking defects are documented in a dolomite using high-resolution electron microscopy and electron diffraction techniques. Results reveal that upon cation ordering to form the dolomite structure, a twin domain is favored over an antiphase domain. The twin domain boundaries closely resemble antiphase boundaries (APB's) and are in contrast for superlattice reflections. However, background contrast within domains is shown to be different when imaged using certain fundamental reflections. The results allow speculation about the nature of ordering at low temperatures. Observations of twin domain boundaries in samples annealed at different temperatures allow estimation of the critical ordering temperature at 1,100°–1,150° C in stoichiometric dolomite. 相似文献
20.
We formulate a discrete Lagrangian model for a set of interacting grains, which is purely elastic. The considered degrees of freedom for each grain include placement of barycenter and rotation. Further, we limit the study to the case of planar systems. A representative grain radius is introduced to express the deformation energy to be associated to relative displacements and rotations of interacting grains. We distinguish inter-grains elongation/compression energy from inter-grains shear and rotations energies, and we consider an exact finite kinematics in which grain rotations are independent of grain displacements. The equilibrium configurations of the grain assembly are calculated by minimization of deformation energy for selected imposed displacements and rotations at the boundaries. Behaviours of grain assemblies arranged in regular patterns, without and with defects, and similar mechanical properties are simulated. The values of shear, rotation, and compression elastic moduli are varied to investigate the shapes and thicknesses of the layers where deformation energy, relative displacement, and rotations are concentrated. It is found that these concentration bands are close to the boundaries and in correspondence of grain voids. The obtained results question the possibility of introducing a first gradient continuum models for granular media and justify the development of both numerical and theoretical methods for including frictional, plasticity, and damage phenomena in the proposed model. 相似文献