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|Title:||Molecular dynamics simulations of the stability of and defects in ZnO nanosheets|
|Citation:||Man, Z.Y., Zhang, Y.W., Srolovitz, D.J. (2008-11). Molecular dynamics simulations of the stability of and defects in ZnO nanosheets. Computational Materials Science 44 (1) : 86-90. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2008.01.054|
|Abstract:||The stability and defect formation during the relaxation of zinc oxide nanosheets were studied by molecular dynamics simulations. During the relaxation, an initial flat nanosheet bent to form a curved sheet with approximately a constant radius of curvature. It was found that there was a critical thickness, above which a defect-free nanosheet was formed while below which a defected nanosheet was formed. Two types of defects were found, which resulted from the passage of a perfect dislocation and a partial dislocation, respectively. Energetic analysis based on the continuum framework was also performed and compared favorably with the molecular dynamics simulation results. © 2008 Elsevier B.V. All rights reserved.|
|Source Title:||Computational Materials Science|
|Appears in Collections:||Staff Publications|
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