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

✍ Scribed by Xiang-Yun Long; Garardo Chacon; Chong Zheng

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 635 KB
• Volume: 15
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.19970150603

✦ Synopsis

Abstract

We have studied the electronic, bonding and energetic characteristics of the Fe‐Si bi‐nary 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 the most stable congruently‐melting compound in the bulk phase diagram. An estimate of interaction energies between different atoms is also given.