TY - JOUR
T1 - Electron localization morphology of the stacking faults in Mg
T2 - A first-principles study
AU - Wang, W. Y.
AU - Shang, S. L.
AU - Wang, Y.
AU - Darling, K. A.
AU - Mathaudhu, S. N.
AU - Hui, X. D.
AU - Liu, Z. K.
PY - 2012/11/1
Y1 - 2012/11/1
N2 - Electron localization morphologies of growth, deformation, and extrinsic faults of hcp Mg are calculated, yielding quantitative descriptions of charge transfer between atoms in and out of the stacking faults. We provide a physical interpretation of the relation between stacking fault energy and the difference of charge density and electron localization function between fault and non-fault planes and show that the stacking fault energy ascends in the order of growth, deformation, and extrinsic faults and is proportional to the square of the difference of maximum deformation charge density, the difference of maximum electron localization function, and the number of faulted layers.
AB - Electron localization morphologies of growth, deformation, and extrinsic faults of hcp Mg are calculated, yielding quantitative descriptions of charge transfer between atoms in and out of the stacking faults. We provide a physical interpretation of the relation between stacking fault energy and the difference of charge density and electron localization function between fault and non-fault planes and show that the stacking fault energy ascends in the order of growth, deformation, and extrinsic faults and is proportional to the square of the difference of maximum deformation charge density, the difference of maximum electron localization function, and the number of faulted layers.
UR - http://www.scopus.com/inward/record.url?scp=84867872793&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.09.028
DO - 10.1016/j.cplett.2012.09.028
M3 - 文章
AN - SCOPUS:84867872793
SN - 0009-2614
VL - 551
SP - 121
EP - 125
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -