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http://dx.doi.org/10.3740/MRSK.2002.12.1.044

Electronic States Calculation of Fe4N by DV-Xα cluster calculation  

Song, Dong-Won (Department of Advanced Materials Engineering, Engineering Dong-Eui University)
Lee, In-Seop (Department of Advanced Materials Engineering, Engineering Dong-Eui University)
Bae, Dong-Su (Department of Advanced Materials Engineering, Engineering Dong-Eui University)
Publication Information
Korean Journal of Materials Research / v.12, no.1, 2002 , pp. 44-47 More about this Journal
Abstract
DV(Discrete Variation)-X${\alpha}$ cluster calculation was employed to calculate the electronic states of ${\gamma} which was one of iron nitride phases synthesized from plasma ion nitriding to improve surface hardness and wear resistance. The result of calculated electron density of states for Fe was similar to the result of band calculation. The cluster used for calculation of electronic states of ${\gamma} was based on $Fe_{14}N$ cluster which comprises 15 atoms. Finally the electronic states of ${\gamma} such as net-charge, band order, energy level, electron wave-function, and contour map for electron density were derived by the calculation.
Keywords
DV-X${\alpha}$ cluster method; plasma ion nitriding; $\gamma$’-${Fe_4}N$; electric state; computer simulation;
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