AEC: A New Tool for EET, TFDC and Crystal Formula

摘要：

Atomic Environment Calculation (AEC) is a computation method for calculating atomic environment properties of every atom in any crystal. These properties include types of neighboring atoms and their spatial distribution, bond lengths sorted in an ascending order, atomic space coordination number, and atomic pair coordination number. AEC can output bond data for each type of atom, which is equivalent to giving a description of local cluster structure in the crystal. AEC can also be used to optimize the coordinates of the atoms in the crystal and assemble atoms into simple crystals. AEC calculates atomic environment by means of operating atoms in point groups and self-consistent calculation of coordinate. Any accidental and systematic errors in crystal structure data can be corrected by AEC.

关键词： Atomic Environment Point Group Empirical Electron Theory TFDC Crystal Formula

作者: Shichun Li

作者单位: Department of Material Science and Engineering, China University of Petroleum, Dongying, China

会议类型: 国际会议

会议名称: 11th IUMRS International Conference in Asia(第十一届国际材联亚洲材料大会 IUMRS-ICA 2010)

会议地点: 青岛

会议语种:英文

页码: 245-254

在线出版日期: 2010-09-25（万方平台首次上网日期，不代表论文的发表时间）