| KTiOPO4晶体理论习性 |
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| 引用本文： | 刘向阳,蒋民华,邵宗书.KTiOPO4晶体理论习性[J].物理学报,1988,37(2):274-282. |
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| 作者姓名： | 刘向阳 蒋民华 邵宗书 |
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| 作者单位： | (1)山东大学晶体材料研究所; (2)中国科学院福建物质结构研究所 |
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| 摘 要： | 为了解决复杂结构离子晶体接触能Eatt计算上的困难,本文给出了按PBC(periodic bond chain)理论导出的公式,并将其编成计算机程序。应用PBC理论,从KTiOPO4晶体结构,对其界面进行分类表明,{100},{011}为F单形;{210},{101}和{010}为较重要的S单形;而{001}单形的晶面,属K面。根据以上公式及程序对各单形Eatt进行了计算,得出了各晶面的相对重要性,其结果与观测结果符合得很好。文中提出的公式
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| 收稿时间： | 4/6/1987 12:00:00 AM |
A STUDY ON THEORETICAL HABIT OF KTiOPO4 CRYSTAL |
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| LIU XIANG-YANG,JIANG MIN-HUA and SHAO ZONG-SHU.A STUDY ON THEORETICAL HABIT OF KTiOPO4 CRYSTAL[J].Acta Physica Sinica,1988,37(2):274-282. |
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| Authors: | LIU XIANG-YANG JIANG MIN-HUA and SHAO ZONG-SHU |
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| Abstract: | In order to solve the problems on calculation of attachment energy Eatt of ionic crystals with complicated structures, several formulas derived according to the principle of PBC (Periodic Bond Chain) theory is presented. The appropriate computing programme has been worked out. The morphology of KTiOPO4 was deduced from the structure. The categories of the crystals faces have been distinguished by means of PBC theory. It was found that {100}, {011} are F-forms, and {210}, {010} are more important S-forms. The form of {001} is found to be K face. The calculation of Eatt for each form has been carried out, and it gives the relative importance of these faces. The results are in satisfactory agreement with observations. The calculating formulas and the programs can be used directly for calculating Eatt of other crystals belong to cubic, tetragonal and orthorhombic systems. |
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