First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium
PENNSYLVANIA STATE UNIV UNIVERSITY PARK DEPT OF MATERIALS SCIENCE AND ENGINEERING
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The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the mirror reflection, the mirror glide and the stacking fault. The effects of supercell size on the calculated interfacial energies are examined. The calculated interfacial energies are 85.5, 81.0, 118.1, 120.0, 8.1, and 21.8 mJm2, respectively, for the six types of atomic configurations.
- Physical Chemistry