A STUDY ON BONDING AND ENERGETIC ASPECT OF THE FE-SI BINARY-SYSTEM

Authors
LONG XY CHACON G ZHENG C
Citation
Xy. Long et al., A STUDY ON BONDING AND ENERGETIC ASPECT OF THE FE-SI BINARY-SYSTEM, Chinese journal of chemistry, 15(6), 1997, pp. 492-503
Citations number
55
Journal title
Chinese journal of chemistry → ACNP
ISSN journal
1001604X
Volume
15
Issue
6
Year of publication
1997
Pages
492 - 503
Database
ISI
SICI code
1001-604X(1997)15:6<492:ASOBAE>2.0.ZU;2-N
Abstract
We have studied the electronic, bonding and energetic characteristics of the Fe-Si binary system using the tight-bonding extended Huckel met hod. Among the Fe-Si binary compounds, FeSi has the most symmetric geo metric arrangement in the crystal structure. It also possesses the lar gest cohesive energy per atom. This correlates to the fact that FeSi i s the most stable congruently-melting compound in the bulk phase diagr am. An estimate of interaction energies between different atoms is als o given.