밀도함수 이론법을 이용한 마그네슘 합금의 재료특성 예측에 관한 연구

백민숙; 원대희; 김병일; Min sook Baek; Dae hee Won; Byung Il Kim

Korean Journal of Materials Research, Vol.17, No.12, 637-641, December, 2007

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밀도함수 이론법을 이용한 마그네슘 합금의 재료특성 예측에 관한 연구

A Study on the Prediction of the Material Properties of Magnesium Alloys Using Density Functional Theory Method

백민숙, 원대희¹, 김병일^†

순천대학교 재료금속 공학 전공
¹순천대학교 산학협력 중심대학 육성사업단

Min sook Baek, Dae hee Won¹, and Byung Il Kim^†

Sunchon National University, Sunchon, 540-742, Korea
¹Fostering Project Corps of Industrial-Academic Cooperation Centered University, Sunchon National University, Sunchon, 540-742, Korea

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The total energy and strength of Mg alloy doped with Al, Ca and Zn, were calculated using the density functional theory. The calculations was performed by two programs; the discrete variational Xα (DVXα) method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using DV-Xα. The optimized crystal structures calculated by VASP were compared to the measured structure. The density of state and the energy levels of dopant elements was discussed in association with properties. When the lattice parameter obtained from this study was compared, it was slightly different from the theoretical value but it was similar to Mk, and we obtained the reliability of data. A parameter Mk obtained by the DV-Xα method was proportional to electronegativity and inversely proportional to ionic radii. We can predict the mechanical properties because ΔMk is proportional to hardness.

[References]

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[1] Lee CD, Choi SS, Kang CS, Shin KS, J. Kor. Inst. Met. & Mater., 38(9), 1225 (2001)

[2] Avedesian MM, Baker H, ASM Inst. Mater. Park OH, 7 (1999)

[3] Ha HK, Sung HJ, Park WJ, An SH, Lee SW, J. Kor. Inst. Met & Mater., 17(16), 14 (2004)

[4] Ninomiya R, Yukawa H, Morinaga M, Kubota K, J. Alloys Compd, 215, 315 (1994)

[5] Kresse G, Hafner J, J. Phys. Rev. B, 48, 13115 (1993)

[6] Kresse G, Furthmuller J, J. Comput Mater Sci., 6, 15 (1996)

[7] Kresse G, Furthmuller J, J. Phys. Rev., 54, 11169 (1996)

[8] Kim YS, The electronic structures calculation which it learns initially, 3, Hanrimwon, Seoul, Korea (1999). (1999)

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

[10] Allred AL, Nucl. Chem., 17, 215 (1961)

[11] Shannon RD, Acta Crystallogr. A, 32, 751 (1976)