A systematic investigation of stacking faults in magnesium via
first-principles calculation |
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Authors: | L Wen P Chen Z-F Tong B-Y Tang L-M Peng and W-J Ding |
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Institution: | (1) Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA;(2) Department of Electrical Engineering, Virginia Commonwealth University, Richmond, VA 23284, USA |
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Abstract: | The stacking faults of crystal magnesium have been studied systematically by
means of first-principles calculation within the generalized gradient
approximation (GGA). The generalized stacking fault (GSF) energy surfaces
for four kinds of basal stacking faults as well as other non-basal stacking
faults in the prismatic and pyramidal planes have been gained using a
supercell approach with the supercell tilling technique. The most likely
slip directions for the formation of these stacking faults in the
corresponding slip plane were determined, and the generalized stacking fault
energy curves along the most likely slip directions were derived, then the
stable and unstable stacking energies were obtained and discussed. The
present results are helpful for further investigation of dislocations and
the correlative mechanical properties. |
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Keywords: | |
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