TY - JOUR
T1 - Electronic structures of long periodic stacking order structures in Mg
T2 - A first-principles study
AU - Wang, William Yi
AU - Shang, Shun Li
AU - Wang, Yi
AU - Darling, Kristopher A.
AU - Kecskes, Laszlo J.
AU - Mathaudhu, Suveen N.
AU - Hui, Xi Dong
AU - Liu, Zi Kui
N1 - Funding Information:
This work was financially supported by the U.S. Army Research Lab (Project No. W911NF-08-2-0064 ) and the National Science Foundation (Grant No. DMR-1006557 ) in the United States, National Natural Science Foundation of China (Grant No. 51071018 ). W.Y. Wang acknowledges the support from the Project Based Personnel Exchange Program with China Scholarship Council and American Academic Exchange Service ([2008] 3072). First-principles calculations were carried out on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University. Calculations were also carried out on the CyberStar cluster funded by NSF through Grant OCI-0821527, and partially on resources of the National Supercomputer Center in Shenzhen.
PY - 2014
Y1 - 2014
N2 - Long period stacking order (LPSO) structures, such as 6H, 10H, 14H, 18R and 24R, play significant roles in enhancing the mechanical properties of Mg alloys and have been largely investigated separately. In the present work, through detailed investigations of deformation electron density, we show that the electron structures of 10H, 14H, 18R and 24R LPSO structures in Mg originate from those of deformation stacking faults in Mg, and their formation energies can be scaled with respect to formation energy and the number of layers of deformation stacking faults, while the electron structure and formation energy of the 6H LPSO structure are between those of deformation and growth stacking faults. The simulated images of high resolution transmission electron microscopy compare well with experimental observed ones. The understanding of LPSO structures in Mg enables future quantitative investigations of effects of alloying elements on properties of LPSO structures and Mg alloys.
AB - Long period stacking order (LPSO) structures, such as 6H, 10H, 14H, 18R and 24R, play significant roles in enhancing the mechanical properties of Mg alloys and have been largely investigated separately. In the present work, through detailed investigations of deformation electron density, we show that the electron structures of 10H, 14H, 18R and 24R LPSO structures in Mg originate from those of deformation stacking faults in Mg, and their formation energies can be scaled with respect to formation energy and the number of layers of deformation stacking faults, while the electron structure and formation energy of the 6H LPSO structure are between those of deformation and growth stacking faults. The simulated images of high resolution transmission electron microscopy compare well with experimental observed ones. The understanding of LPSO structures in Mg enables future quantitative investigations of effects of alloying elements on properties of LPSO structures and Mg alloys.
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U2 - 10.1016/j.jallcom.2013.10.068
DO - 10.1016/j.jallcom.2013.10.068
M3 - Article
AN - SCOPUS:84887270398
SN - 0925-8388
VL - 586
SP - 656
EP - 662
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
ER -