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dc.contributorThe Pennsylvania State Universityen_US
dc.contributorUniversity of Science and Technology Beijingen_US
dc.contributorU.S. Army Research Laboratoryen_US
dc.contributorU.S. Army Research Officeen_US
dc.contributor.authorWang, William Yi
dc.contributor.authorShang, Shun Li
dc.contributor.authorWang, Yi
dc.contributor.authorDarling, Kristopher A.
dc.contributor.authorKecskes, Laszlo J
dc.contributor.authorMathaudhu, Suveen N.
dc.contributor.authorHui, Xi Dong
dc.contributor.authorLiu, Zi-Kui;; dr.liu@psu.eduen_US
dc.identifier.citationW.Y. Wang, S.L. Shang, Y. Wang, K.A. Darling, L.J. Kecskes, S.N. Mathaudhu, X.D. Hui, and Z.-K. Liu, “Electronic structures of long periodic stacking order structures in Mg: A first-principles study,” Journal of Alloys and Compounds2014, pp. 656-662.en_US
dc.description.abstractLong 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.en_US
dc.description.sponsorshipThis 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 Nos. 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.en_US
dc.rightsCC0 1.0 Universal*
dc.subjectStacking faultsen_US
dc.subjectLong period stacking order (LPSO)en_US
dc.subjectDeformation electron densityen_US
dc.titleElectronic structures of long periodic stacking order structures in Mg: A first-principles studyen_US

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