Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Development of the PC Application for Visualization of Vacant Spaces in Crystal Structures
Fumio NOGUCHINobuki HANAOKAYasuhisa URANOHidehiko KOBAYASHIHiroshi MIURA
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JOURNALS FREE ACCESS

1999 Volume 5 Issue 1 Pages 15-28

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Abstract

Many PC applications which can visualize various crystal structures have developed as PC ability has enhanced year by year. But workers engaging in design of materials are eager to know vacant space sites in crystal structures. However, PC applications can not usually display digital coordinates of vacant spaces because information about vacant spaces is not on memory. We developed the MS-Windows95/MS-WindowsNT application which can display locations and sizes of vacant spaces by scanning all space in a unit cell using infinitesimal change of the calculation position. Arrangement of vacant spaces can be displayed by the 3D graphics of high quality because the application can save a VRML text file(Figure. 5). The user can recognize the stretch of vacant spaces by the cross section drawn by color tones which depend on the sizes of vacant spaces(Figure. 8). In order to use the crystal database of own making, the application was developed by using the Borland C++ builder compiler which includes the database engine. Therefore, the above-mentioned calculations can be easily performed on ca. 3,500 crystals. Furthermore, the user can append new crystal data to the crystal database(Figure. 10). In an inspection of calculated results for spinel, outputs of vacant spaces of maximum size coincided with Wyckoff notation 16c sites belonging to the space group Fd3m(Table 2). It was considered that the calculation of vacant spaces was carried out correctly.

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© 1999 by the Chemical Software Society of Japan
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