First-principles calculations of twin-boundary and stacking-fault energies in magnesium

Received 21 December 2009; accepted 8 January 2010. published online 13 January 2010.

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, the () mirror reflection, the () mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined.

Keywords: Magnesium, Interfaces, Twinning, First-principles calculation

a Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA

b Materials and Manufacturing Sciences Division, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005-5069, USA

Corresponding author.

PII: S1359-6462(10)00015-1

doi:10.1016/j.scriptamat.2010.01.014

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