비화학양론적 Na+ β-alumina를 위한 Mg 원자의 치환: 제일원리 계산

김대현; 김대희; 정용찬; 서화일; 김영철; Dae-Hyun Kim; Dae-Hee Kim; Yong-Chan Jeong; Hwa-Il Seo; Yeong-Cheol Kim

Korean Journal of Materials Research, Vol.20, No.2, 55-59, February, 2010

DOI10.3740/MRSK.2010.20.2.55 Export Citation

비화학양론적 Na+ β-alumina를 위한 Mg 원자의 치환: 제일원리 계산

Mg Atom Substitution for Nonstoichiometric Na+ β-Alumina: A First Principles Study

김대현, 김대희, 정용찬, 서화일¹, 김영철^†

한국기술교육대학교 신소재공학과
¹한국기술교육대학교 정보기술공학부

Dae-Hyun Kim, Dae-Hee Kim, Yong-Chan Jeong, Hwa-Il Seo¹, and Yeong-Cheol Kim^{2, †}

Department of Materials Engineering, Korea University of Technology and Education, Cheonan 330-708, Korea
¹School of Information Technology, Korea University of Technology and Education, Cheonan 330-708, Korea
²Department of Materials Engineering, School of Information Technology, Korea University of Technology and Education, Cheonan 330-708, Korea

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Na+ ion conductivity can be improved by the substitution of an Mg atom for an Al atom to form a nonstoichiometric Na+ β-alumina. We performed a first principles study to investigate the most stable substitution site of an Mg atom and the resulting structural change of the nonstoichiometric Na+ β-alumina. Al atoms were classified as four different layers in the spinel block that are separated by conduction planes in the nonstoichiometric Na+ β-alumina. The substitution of an Mg atom for an Al atom at a tetragonal site was more favorable than that at an octahedral site. The substitution in the spinel block was more favorable than that close to the conduction plane. This result was well explained by the volume changes of the polyhedrons, by the standard deviation of the Mg-O distance, and by the comparison with bulk MgO structure. Our result indicates that the most preferable site for the Mg atom was the tetrahedral site at the spinel block in the nonstoichiometric Na+ β-alumina.

Keywords:Na+ β-alumina;Mg substitution;density functional theory;nonstoichiometry

[References]

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Kresse G, Hafner J, Phys. Rev. B, 47(1), 558 (1993)
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Hendricks S, Pauling L, Z. Kristallogr., 64(3), 303 (1926)
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[1] Kim TB, Ahn HY, Hur HY, Korean J. Mater. Res., 16(3), 193 (2006)

[2] Yao Y, Kummer J, J. Inorg. Nucl. Chem., 29(9), 2453 (1967)

[3] Hayes X, Holden L, Tofield B, Solid State Ionics, 1(5-6), 373 (1980)

[4] Sato H, Kikuchi R, J. Chem. Phys., 55(2), 677 (1971)

[5] Roth W, Trans. Am. Cryst. Assoc., 11(1), 51 (1975)

[6] Zendejas M, Thomas J, Physica Scripta, T33(1), 235 (1990)

[7] Zendejas M, Thomas J, Physica Scripta, 47(3), 440 (1993)

[8] Edstrom K, Thomas J, Farrington G, Acta Cryst. B, 47(2), 210 (1991)

[9] Allen S, Cooper A, DeRosa F, Remeika J, Ulasi S, Phys. Rev. B, 17(10), 4031 (1978)

[10] McWhan D, Dernier P, Vettier C, Cooper A, Remeika J, Phys. Rev. B, 17(10), 4043 (1978)

[11] Mariotto G, Cazzanelli E, Zanghellini E, Solid State Ionics, 57(1-2), 21 (1992)

[12] Hafskjold B, Li X, J. Phys. Condens. Matter, 7(15), 2949 (1995)

[13] Alden M, Solid State ionics, 20(1), 17 (1986)

[14] Mathews T, Subasri R, Sreedharan OM, Solid State Ion., 148(1-2), 135 (2002)

[15] Kresse G, Hafner J, Phys. Rev. B, 47(1), 558 (1993)

[16] Kresse G, Furthuller J, Comput. Mat. Sci., 6(1), 15 (1996)

[17] Kresse G, Furthuller J, Phys. Rev. B, 54(16), 11169 (1996)

[18] Kresse G, Joubert D, Phys. Rev. B, 59(3), 1758 (1999)

[19] Vanderbilt D, Phys. Rev. B, 41(11), 7892 (1990)

[20] Wood DM, Zunger A, J. Phys. A, 18(9), 1343 (1985)

[21] Pulay P, Chem. Phys. Lett., 73(2), 393 (1980)

[22] Hendricks S, Pauling L, Z. Kristallogr., 64(3), 303 (1926)

[23] Walker J, Catlow C, J. Phys. C Solid State Phys., 15(30), 6151 (1982)