@article{f05dc3fe5b894c688d02b87c21349fd6,
title = "Electron localization morphology of the stacking faults in Mg: A first-principles study",
abstract = "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.",
author = "Wang, {W. Y.} and Shang, {S. L.} and Y. Wang and Darling, {K. A.} and Mathaudhu, {S. N.} and Hui, {X. D.} and Liu, {Z. K.}",
note = "Funding Information: This Letter was financially supported by the US 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. ",
year = "2012",
month = nov,
day = "1",
doi = "10.1016/j.cplett.2012.09.028",
language = "English (US)",
volume = "551",
pages = "121--125",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier B.V.",
}