Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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Electronic States Calculation of Fe4N by DV-Xα cluster calculation

DV-Xα 클러스터 계산법에 의한 Fe4N의 전자상태계산

  • 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)
  • 송동원 (동의대학교 신소재공학과) ;
  • 이인섭 (동의대학교 신소재공학과) ;
  • 배동수 (동의대학교 신소재공학과)
  • Published : 2002.01.01
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Abstract

DV(Discrete Variation)-X${\alpha}$ cluster calculation was employed to calculate the electronic states of ${\gamma}'- Fe_4N$ 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 ${\gamma}'-Fe_4N$ was based on $Fe_{14}N$ cluster which comprises 15 atoms. Finally the electronic states of ${\gamma}'- Fe_4N$ such as net-charge, band order, energy level, electron wave-function, and contour map for electron density were derived by the calculation.

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References

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