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dc.contributor.authorBao, Luyao
dc.contributor.authorHu, Haibao
dc.contributor.authorWen, Jun
dc.contributor.authorSepri, Paavo
dc.contributor.authorLuo, Kai
dc.identifier.citationBao, L., Hu, H., Wen, J., Sepri, P., & Luo, K. (2016). Three-dimensional structure of a simple liquid at a face-centered-cubic (001) solid surface interface. Scientific Reports, 6en_US
dc.descriptionaveraging, behavior, molecular dynamics, motion, probabilityen_US
dc.description.abstractA liquid in the vicinity of a solid-liquid interface (SLI) may exhibit complex structures. In this study, we used molecular dynamics simulations demonstrating for the first time that the liquid adjacent to the SLI can have a two-level structure in some cases: a major structure and a minor structure. Through a time-averaging process of molecular motions, we identified the type of the liquid structure by calculating positions of the maximum liquid density in three spatial dimensions, and these positions were found to distribute in many dispersed zones (called high-density zones (HDZs)). The major structure appears throughout the SLI, while the minor structure only occurs significantly within the third layer. Instead of the previously reported body-centered cubic (BCC) or face-centered-cubic (FCC) types, the major structure was found to show a body-centered tetragonal (BCT) type. The adjacent HDZs are connected by specific junctions, demonstrating that atoms diffuse along some particular high probability paths from one HDZ to another. By considering the three-dimensional liquid density distribution from the continuum point of view, more complete details of the structure and diffusive behavior of liquids in the SLI are also possible to be revealed.en_US
dc.rights© Bao, Luyao, Hu, Haibao, Wen, Jun, Sepri, Paavo, Luo, Kai 2016.en_US
dc.titleThree-Dimensional Structure of a Simple Liquid at a Face-Centered-Cubic (001) Solid Surface Interfaceen_US

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© Bao, Luyao, Hu, Haibao, Wen, Jun, Sepri, Paavo, Luo, Kai 2016.
Except where otherwise noted, this item's license is described as © Bao, Luyao, Hu, Haibao, Wen, Jun, Sepri, Paavo, Luo, Kai 2016.