A study on bonding and energetic aspect of the Fe-Si binary system

作     者：CHACON Garardo 

作者机构：Department of ChemistryNorthern Illinois UniversityDekalbeIL60115USA 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：1997年第15卷第6期

页      面：492-503页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

主　　题：Fe-Si binary system bonding extended Huckel method 

摘      要：We have studied the electronic, bonding and energetic characteristics of the Fe-Si binary system using the tight-bonding extended Huckel method. Among the Fe-Si binary compounds, FeSi has the most symmetric geometric arrangement in the crystal structure. It also possesses the largest cohesive energy per atom. This correlates to the fact that FeSi is the most stable congruently-melting compound in the bulk phase diagram. An estimate of interaction energies between different atoms is also given.