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

다국어 초록 (Multilingual Abstract)

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 $X{\alpha}\;(DV-X{\alpha})$ 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 $DV-X{\alpha}$. 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 $DV-X{\alpha}$ method was proportional to electronegativity and inversely proportional to ionic radii. We can predict the mechanical properties because $\Delta{\overline{Mk}}$is proportional to hardness.

참고문헌 (Reference)

1 Y. S. Kim, "The electronic structures calculation which it learns initially" Hanrimwon, Seoul, Korea 3 : 1999