中国物理B ›› 2015, Vol. 24 ›› Issue (10): 106101-106101.doi: 10.1088/1674-1056/24/10/106101

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method

宋振, 刘小浪, 何丽珠, 夏志国, 刘泉林   

  1. School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
  • 收稿日期:2015-01-20 修回日期:2015-07-08 出版日期:2015-10-05 发布日期:2015-10-05
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51272027).

Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method

Song Zhen (宋振), Liu Xiao-Lang (刘小浪), He Li-Zhu (何丽珠), Xia Zhi-Guo (夏志国), Liu Quan-Lin (刘泉林)   

  1. School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
  • Received:2015-01-20 Revised:2015-07-08 Online:2015-10-05 Published:2015-10-05
  • Contact: Liu Quan-Lin E-mail:qlliu@ustb.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51272027).

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摘要： Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index (GII) and bond strain index (BSI), are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII & BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.

关键词: bond valence method, atomic coordinate prediction, combined searching

Abstract: Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index (GII) and bond strain index (BSI), are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII & BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.

Key words: bond valence method, atomic coordinate prediction, combined searching

中图分类号:  (Techniques for structure determination)

  • 61.05.-a
61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 61.43.Bn (Structural modeling: serial-addition models, computer simulation)