| Computer simulation of order-disorder phase transition in the intercalation compounds M1／2TiS2 （M = Fe, Co, Ni） |
| |
| 引用本文： | LI Zuoan,SONG Qinggong Department of Physical Chemistry,University of Science and Technology Beijing,Beijing 100083,China College of Science,Civil Aviation University of China,Tianjin 300300,China. Computer simulation of order-disorder phase transition in the intercalation compounds M1／2TiS2 （M = Fe, Co, Ni）[J]. 稀有金属(英文版), 2004, 23(2): 161-164 |
| |
| 作者姓名： | LI Zuoan SONG Qinggong Department of Physical Chemistry University of Science and Technology Beijing Beijing 100083 China College of Science Civil Aviation University of China Tianjin 300300 China |
| |
| 作者单位： | LI Zuoan;SONG Qinggong Department of Physical Chemistry，University of Science and Technology Beijing，Beijing 100083，China College of Science，Civil Aviation University of China，Tianjin 300300，China |
| |
| 基金项目： | This work was supported by the Foundation of Civil Aviation University of China (No. 2001-3-18). |
| |
| 摘 要： | Based on cluster variation method (CVM) and natural iteration method (NIM), order-disorde phase transition inthe intercalation compounds M_(1/2)TiS_2 is simulated by computer. The favorble conditions, under which 3a_0~(1/2)×a_0 super-structure is formed, are given, and the results are in good agreement with the experiments and theoretical calculations. Therelationship between critical temperature and M-ion-vacancy interaction parameter is linear.
|
| 关 键 词： | 计算机模拟 群集变分法 迭代法 插层化合物 有序无序相转换 铁钛硫化合物 钴钛硫化合物 镍钛硫化合物 温度 |
Computer simulation of order-disorder phase transition in the intercalation compounds M1/2TiS2 (M = Fe,Co,Ni) |
| |
| LI Zuoan,SONG Qinggong. Computer simulation of order-disorder phase transition in the intercalation compounds M1/2TiS2 (M = Fe,Co,Ni)[J]. Rare Metals, 2004, 23(2): 161-164 |
| |
| Authors: | LI Zuoan SONG Qinggong |
| |
| Affiliation: | 1. Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China;College of Science, Civil Aviation University of China, Tianjin 300300, China
2. College of Science, Civil Aviation University of China, Tianjin 300300, China |
| |
| Abstract: | Based on cluster variation method (CVM) and natural iteration method (NIM), order-disorder phase transition in the intercalation compounds M1/2TiS2 is simulated by computer. The favorable conditions, under which 3a0 ×a0 superstructure is formed, are given, and the results are in good agreement with the experiments and theoretical calculations. The relationship between critical temperature and M-ion-vacancy interaction parameter is linear. |
| |
| Keywords: | order-disorder phase transition cluster variation method natural iteration method intercalation compound |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
