Study of crystal structure determination method using X-ray powder diffraction and parallel computer system
| Project/Area Number |
17540449
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Petrology/Mineralogy/Science of ore deposit
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| Research Institution | Hokkaido University |
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Principal Investigator |
MIURA Hiroyuki Hokkaido University, Faculty of Science, Lecturer (70157436)
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| Project Period (FY) |
2005 – 2007
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| Project Status |
Completed (Fiscal Year 2007)
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| Budget Amount *help |
¥2,550,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥150,000)
Fiscal Year 2007: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2006: ¥400,000 (Direct Cost: ¥400,000)
Fiscal Year 2005: ¥1,500,000 (Direct Cost: ¥1,500,000)
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| Keywords | X-rav powder diffraction / crystal structure / Monte Carlo method / 指数付け |
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| Research Abstract |
A structure model assembly program (SMAP) which is running on a parallel computer system was developed and several unknown crystal structures were successfully determined This program needs cell constants, space group, chemical formula and the number of molecular in a unit cell. On the basis of these data, this program makes crystal structure models using Monte Carlo simulation and selects the suitable structure models by R-factor method. It was very difficult to find the position of light atoms when the structure contains both heavy and light atoms. We can find the position of heavy atoms in the first step. Then search the position of light atoms under the fixation of heavy atoms. This program was used to solve the crystal structure of sibirskite (CaHBO_3) from Fuka, Japan. In this case, Ca position was discovered in the first step, then the oxygen position was searched in the second step. The boron position was not found by this program, however it was possible to assume the position at the center of oxygen triangles. This program also solves the crystal structure of intermediate phase of nesquehonite (3MgO・2CO_2) and Jonnasonite (AuBi_5S_4). These results show that this program is useful to make a starting model for the Rietveld calculation.
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Report
(4 results)
Research Products
(16 results)
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[Presentation] 「研究成果報告書概要(欧文)」より2007
Author(s)
Miura, H. and Takeuchi, S.
Organizer
Annual meeting of Crystallographic Society of Japan
Place of Presentation
Tokyo Institute of Technology
Year and Date
2007-11-01
Related Report
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