DV-Xα 클러스터 계산법에 의한 Fe 4 N의 전자상태계산

송동원; 이인섭; 배동수; Dong-Won Song; In-Sup Lee; Dong-Su Bae

Korean Journal of Materials Research, Vol.12, No.1, 44-47, January, 2002

DOI10.3740/MRSK.2002.12.1.044 Export Citation

DV-Xα 클러스터 계산법에 의한 Fe 4 N의 전자상태계산

Electronic States Calculation of Fe 4 N by DV-Xα cluster calculation

송동원, 이인섭^†, 배동수

동의대학교 신소재공학과

Dong-Won Song, In-Sup Lee^†, and Dong-Su Bae

Department of Advanced Materials Engineering, Dongeui University, Pusan 614-714, Korea

E-mail:

DV(Discrete Variation)-X αα cluster calculation was employed to calculate the electronic states of γ[Math Processing Error] 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 [Math Processing Error] was based on Fe14N cluster which comprises 15 atoms. Finally the electronic states of γ′?Fe4N such as net-charge, band order, energy level, electron wave-function, and contour map for electron density were derived by the calculation.

Keywords:DV-Xα cluster method;plasma ion nitriding;γ'-Fe4N;electric state;computer simulation

[References]

Rie KT, Broszeit E, Surf. Coat. Technol., 64, 425 (1994)
Kowada Z, et al., Introduction to the Electronic State Calculation, Korean Edited by Kim Y, Shin W, Kang Y, Hanlimwon, 64 (1999) (1999)
Fu CL, J. Mater. Res., 5, 971 (1990)
Xu JH, Oqucni T, Freeman AJ, J. Phys. Soc. Jpn., 45, 6940 (1987)
Bae DS, J. Kor. Inst. Met. Mater., 35, 926 (1997)
Bae DS, Kim YH, Jeong HS, J. Kor. Inst. Met. Mater., 36, 1228 (1998)
Bae DS, Jang SJ, Yukawa H, Murata Y, Morinaga M, Mater. Trans., 42, 1112 (2001)
Adachi H, Tsukada M, Satoko C, J. Phys. Soc. Jpn., 45, 875 (1978)
Adachi H, Imoto M, Bull. Jpn. Inst. Met., 17, 480 (1978)
Slater JC, The Calculation of Molecular Orbitals, Wiley interscience, John Wiley & Sons, New York, (1979) (1979)
足立裕彦, 量子材料化學入門, 三共出版, 18 (1993) (1993)
Morinaga M, Bulletin of the Society for Discrete Variational Xα 6, 424 (1994) (1994)
Schaaf P, hyperfine Interactions, 111, 113 (1998)
足立裕彦, 量子材料化學入門, 三共出版, 274 (1993) (1993)
Moruzzi VL, Janak JF, Williams AR, Calculated Electronic Properties of Metals, Pergamon Press Inc, 85 (1978) (1978)
Morinaga M, Yukawa N, Adachi H, J. Phys. F. Met. Phys., 15, 1071 (1985)
Kowada Z, et al., Introduction to the Electronic State Calculation, Korean Edited by Kim Y, Shin W, Kang Y, Hanlimwon, 17 (1999) (1999)
Kowada Z, et al., Introduction to the Electronic State Calculation, Korean Edited by Kim Y, Shin W, Kang Y, Hanlimwon, 26 (1999) (1999)
Kowada Z, et al., Kim Y(ed.), Shin W(ed.), Kang Y(ed.) Introduction to the Electronic State Calculation/ Hanlimwon, v.26, 1999 (1999)

[Referenced By]

[1] Rie KT, Broszeit E, Surf. Coat. Technol., 64, 425 (1994)

[2] Kowada Z, et al., Introduction to the Electronic State Calculation, Korean Edited by Kim Y, Shin W, Kang Y, Hanlimwon, 64 (1999) (1999)

[3] Fu CL, J. Mater. Res., 5, 971 (1990)

[4] Xu JH, Oqucni T, Freeman AJ, J. Phys. Soc. Jpn., 45, 6940 (1987)

[5] Bae DS, J. Kor. Inst. Met. Mater., 35, 926 (1997)

[6] Bae DS, Kim YH, Jeong HS, J. Kor. Inst. Met. Mater., 36, 1228 (1998)

[7] Bae DS, Jang SJ, Yukawa H, Murata Y, Morinaga M, Mater. Trans., 42, 1112 (2001)

[8] Adachi H, Tsukada M, Satoko C, J. Phys. Soc. Jpn., 45, 875 (1978)

[9] Adachi H, Imoto M, Bull. Jpn. Inst. Met., 17, 480 (1978)

[10] Slater JC, The Calculation of Molecular Orbitals, Wiley interscience, John Wiley & Sons, New York, (1979) (1979)

[11] 足立裕彦, 量子材料化學入門, 三共出版, 18 (1993) (1993)

[12] Morinaga M, Bulletin of the Society for Discrete Variational Xα 6, 424 (1994) (1994)

[13] Schaaf P, hyperfine Interactions, 111, 113 (1998)

[14] 足立裕彦, 量子材料化學入門, 三共出版, 274 (1993) (1993)

[15] Moruzzi VL, Janak JF, Williams AR, Calculated Electronic Properties of Metals, Pergamon Press Inc, 85 (1978) (1978)

[16] Morinaga M, Yukawa N, Adachi H, J. Phys. F. Met. Phys., 15, 1071 (1985)

[17] Kowada Z, et al., Introduction to the Electronic State Calculation, Korean Edited by Kim Y, Shin W, Kang Y, Hanlimwon, 17 (1999) (1999)

[18] Kowada Z, et al., Introduction to the Electronic State Calculation, Korean Edited by Kim Y, Shin W, Kang Y, Hanlimwon, 26 (1999) (1999)

[19] Kowada Z, et al., Kim Y(ed.), Shin W(ed.), Kang Y(ed.) Introduction to the Electronic State Calculation/ Hanlimwon, v.26, 1999 (1999)