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A study on bonding and energetic aspect of the Fe-Si binary system
Xiang-Yun Long,
Garardo Chacon,
Chong Zheng,
Xiang-Yun Long
Departmant of chemistry, Guangxi University, Nanning, Guangxi 530004, China
Search for more papers by this authorGarardo Chacon
Department of Chemistry, Northern Illinois University, Dekalbe, IL, 60115, USA
Search for more papers by this authorChong Zheng
Department of Chemistry, Northern Illinois University, Dekalbe, IL, 60115, USA
Search for more papers by this authorXiang-Yun Long,
Garardo Chacon,
Chong Zheng,
Xiang-Yun Long
Departmant of chemistry, Guangxi University, Nanning, Guangxi 530004, China
Search for more papers by this authorGarardo Chacon
Department of Chemistry, Northern Illinois University, Dekalbe, IL, 60115, USA
Search for more papers by this authorChong Zheng
Department of Chemistry, Northern Illinois University, Dekalbe, IL, 60115, USA
Search for more papers by this authorAbstract
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.
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