The concept of materials informatics is presented and expounded for the first time. Main tasks and research areas of materials informatics are listed and stated.The significance of developing materials informatics is ...The concept of materials informatics is presented and expounded for the first time. Main tasks and research areas of materials informatics are listed and stated.The significance of developing materials informatics is discussed. Suggestions for developing this new discipline are put forward.展开更多
Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1...Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1/2)a_0 x a_0 superstructure is formed, aregiven, 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.展开更多
文摘The concept of materials informatics is presented and expounded for the first time. Main tasks and research areas of materials informatics are listed and stated.The significance of developing materials informatics is discussed. Suggestions for developing this new discipline are put forward.
基金This work was supported by the Foundation of Civil Aviation University of China (No. 2001-3-18).
文摘Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1/2)a_0 x a_0 superstructure is formed, aregiven, 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.
