An introduction to computational crystallography:the relationship between aluminum-based spinel structures and their morphologies

Computing technology is developing very fast and has permeated among many fields of sci-ence and technology, giving rise to many interdisciplinary subjects. Crystallography, originating from the activity of mining and smelting, has now become a comprehensive subject concerning crystal growth mechanism, chemical composition, structural morphology and physical properties and its research scope is widened by introducing many new achievements from basic sciences such as physics, chemistry, and math…     

Formation mechanism of barium titanate nanocrystalis under hydrothermal conditions

Growth units and the crystallization habit of BaTiO3 nanocrystals have been investigated. It has been proposed that the growth units of BaTiO3 were surface hydroxylated Ti(OH)62- octahedra. The relationship between crystal morphology and the variation of the current intensity in the solution has been obtained through the measurement of the OH in the solution and the hydrothermal experiment with superimposed direct electric field. Based on the computation of the stability energy of the growth units, the relationship between the crystallized morphology of crystallites and the most favorable growth units under different conditions has been derived. It has been found that there is structure similarity between anatase (TiO2) and BaTiO3 from the crystal chemistry viewpoint, so they are soluble in each other, which can serve as a reasonable explanation for the abnormal phenomenon of the retention of cubic substable phase at room temperature.     

预烧对水热BaTiO3介电性能的影响

水热ＢａＴｉＯ３粉料可在１２４０℃进行烧结，但由于粉料含有一定量的表面吸附水和结构水及ＯＨ等缺陷烧结体中气孔较多，介电性能也不理想，粉料在经９００℃，２ｈ的预烧处理后，可去除其中的水及ＯＨ等缺陷，示差扫描量热分析表明，粉料中四方相ＢａＴｉＯ３含量从１５％增加到２８％，并使其烧结体中气孔率降低，介电性能也得到改善。     

若干晶体中氧八面体结晶方位与晶体形貌

本文从结晶化学角度出发，研究了ＡＢ和Ａ２Ｂ３和ＡＢＯ３型氧化物晶体中的氧配位八面体的结晶方位与晶体结晶形貌之间的关系，提出晶体的结晶形貌是受晶体中负离子配位多面体结构和结晶方位所制约的。配位多面体顶角所对向的晶面生长速率最快，而面所对向的晶面生长速率最慢，配位体的棱所对向的晶面，生长速率居于两者之间，负离子配位多面体在晶体中的各个面族上连接和稳定性，决定了晶面的显露程度和晶体的结晶形貌。     

Growth units and forming mechanism of KDP crystals

Ｔｈｅｐｒｏｃｅｓｓｏｆｃｒｙｓｔａｌｇｒｏｗｔｈｉｓｇｅｎｅｒａｌｌｙｄｉｖｉｄｅｄｉｎｔｏ3ｓｔｅｐｓｉｎｓｕｃｃｅｓｓｉｏｎ,(ｉ)ｔｈｅｄｉｓｓｏｌｕｔｉｏｎｏｆｓｏｌｕｔｅ,(ｉｉ)ｔｈｅｆｏｒｍａｔｉｏｎｏｆｇｒｏｗｔｈｕｎｉｔｓ,ａｎｄ(ｉｉｉ)ｔｈｅｔｒａｎｓｐｏｒｔａｔｉｏｎａｎｄｃｏｍｂｉｎａｔｉｏｎｏｆｇｒｏｗｔｈｕｎｉｔｓｏｎｔｈｅｇｒｏｗｔｈｉｎｔｅｒｆａｃｅｓ.Ｔｈｅｅｘｉｓｔｉｎｇｆｏｒｍｓｏｆｇｒｏｗｔｈｕｎｉｔｓａｒｅｕｎｄｅｒｈｏｔｄｉｓｃｕｓｓｉｏｎｎｏｗ,ｗｈｉｌｅｔ…     

Solvothermal preparations of α-alumina and boehmite crystallites and investigations on the formation of their morphologies

Ｃｏｒｕｎｄｕｍ(αＡｌ2Ｏ3)ｉｓａｎｉｍｐｏｒｔａｎｔｈｉｇｈｔｅｍｐｅｒａｔｕｒｅｓｔｒｕｃｔｕｒａｌｃｅｒａｍｉｃｍａｔｅｒｉａｌ.Ｉｎｏｒｄｅｒｔｏｉｍｐｒｏｖｅｔｈｅｃｅｒａｍｉｃｐｒｏｐｅｒｔｉｅｓｏｆｔｈｅｍａｔｅｒｉａｌｓ,ｉｔｉｓｅｓｓｅｎｔｉａｌｆｏｒｕｓｔｏｐｒｅｐａｒｅｈｉｇｈｑｕａｌｉｔｙｓｕｐｅｒｆｉｎｅｐｏｗｄｅｒｓ(ｃｒｙｓｔａｌｌｉｔｅｓ).Ｈｙｄｒｏｔｈｅｒｍａｌｍｅｔｈｏｄｍａｙｂｅｕｓｅｄｔｏｐｒｅｐａｒｅｍａｎｙｋｉｎｄｓｏｆｓｕｐｅｒｆｉｎｅｐｏｗｄｅｒｓ(ｃ…     

The growth units and hydrothermal preparation of lead tungstate (PbWO4) crystallites

The crystal structure of lead tungstate (PbWO4) can be regarded as ordered combination of the tungsten oxide tetrahedrons (WO4) and lead ions (Pb2 ). According to the growth unit model, the growth units of lead tungstate are the aggregations of the tungsten oxide tetrahedrons and lead cations with various geometry configurations. It is suggested that the favorable growth units of lead tungstate crystal are pyramidal, tetragonal prism and quadrangular units corresponding to geometric orientations of the simple forms of the crystal. Under low restricted growth conditions, the growth form of lead tungstate crystallites is the aggregation of the geometric configurations of these favorable growth units. The above conclusions are completely confirmed by the experiment on hydrothermal preparation of lead tungstate crystallites.     

纳米二氧化钛粉体的多晶型制备及形成机理

本文分别以四氯化钛、硫酸钛和钛酸丁酯为前驱物,研究了水热条件下二氧化钛微晶粉体的结晶晶型、晶粒形貌和晶粒度.采用XRD和TEM等分析手段分别对产物的晶相和晶粒形貌进行表征.实验结果表明:对于200℃水热反应,以四氯化钛为前驱物,通过加入氢氧化钠调节反应介质酸碱度,当溶液pH值小于1时,有利于形成金红石型粉体;当溶液pH值大于3并小于7时,有利于形成锐钛矿型粉体;当溶液ph值大于7时,有利于形成板钛矿型粉体.以硫酸钛为前驱物,通过控制胶体制备工艺及反应温度,制备得到锐钛矿型和板钛矿型粉体.金红石型粉体呈长条柱状,锐钛矿呈菱形或双锥状,板钛矿呈板块状.经过较为系统的实验研究,获得了金红石、锐钛矿、板钛矿三种晶相的粉体,并可通过控制前驱物的种类及酸碱度和水热反应条件随意地制备出以上三种晶相中的单晶相粉体.从结晶学出发,解释了二氧化钛纳米粉体的结晶形貌,并从晶体生长过程及生长机理的角度讨论了二氧化钛同质变体的形成机理.     

磷酸盐晶体中络阴离子结晶方位与晶体形态

研究了磷酸盐类晶体中的络阴离子[PO4]-和[CaP6O24]16-在晶体中的结晶方位,与[ClCa6]11 八面体相互联结的稳定性决定了各个面族的生长速率.根据磷灰石各族晶面显露的习性,提出了采用人工生长的磷灰石做人工关节时,应该注意磷灰石的取向问题．平行于C轴方向生长的磷灰石有利于与人体骨骼的快速愈合．     

人工水晶c(0001)面结构的形成机制

本文通过对人工水晶c(0001)面上表面结构的观察和对该面籽晶造型的生长实验,认识到该面上偏三方结构和表面的生长花纹是三方偏方面体单形的三组锥面在生长过程中所遗留的痕迹,这一论点通过异型籽晶的生长实验得到了进一步的证实。本文从晶体结构入手,研究了水晶的结晶习性与生长时物理、化学条件之间的关系,提出三方偏方面体单形在水晶生长过程中具有重要作用的论点。