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Diffusion in dilute Mg–X alloys, where X denotes Al, Zn, Sn and Ca impurities, was investigated with first-principles density functional theory in the local density approximation. Impurity diffusion coefficients were computed as a function of temperature using the 8-frequency model which provided the relevant impurity and solvent (Mg) jump frequencies and correlation factors. Minimum energy pathways...
The influence of different alloying elements on the lattice parameters and elastic properties of Mg solid solution has been studied using first-principles calculations within the generalized gradient approximation. The solute atoms employed herein are Al,Ba,Ca,Cu,Ge,K,Li,Ni,Pb,Si,Y and Zn. A supercell consisting of 35 atoms of Mg and one solute atom is used in the current calculations. A good agreement...
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