naa a22 4500 510801811 CHVBK 20180411083358.0 cr unu---uuuuu 180411e20130701xx s 000 0 eng 10.1007/s11664-012-2289-x doi (NATIONALLICENCE)springer-10.1007/s11664-012-2289-x Molecular Dynamics Simulation on Mechanics of Mg2Si Nanofilm [Elektronische Daten] [Rui Yu, Shuyong Yang, Pengcheng Zhai, Lisheng Liu] Molecular dynamics simulation has been carried out to study the mechanical properties of Mg2Si nanofilm. For the binary thermoelectric material Mg2Si with antifluorite crystal structure, a modified Morse potential energy function in which the bond-angle deformation has been taken into account is developed and employed to describe the atomic interactions to shed light on its mechanical properties. In the simulation, the radial distribution function of Mg2Si nanofilm is computed to validate its crystal structure, and the stress-strain responses of the nanofilm are examined at room temperature. It is found that the mechanical properties of Mg2Si nanofilm are quite different from those of bulk Mg2Si due to the impact of surface atoms of the nanostructures. The size effect and the temperature effect on the mechanical properties of Mg2Si nanofilm are discussed in detail. TMS, 2012 Molecular dynamics simulation nationallicence mechanical properties nationallicence Mg2Si nationallicence nanofilm nationallicence Yu Rui Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut Yang Shuyong Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut Zhai Pengcheng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut Liu Lisheng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/7(2013-07-01), 1458-1462 0361-5235 42:7<1458 2013 42 11664 https://doi.org/10.1007/s11664-012-2289-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-012-2289-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yu Rui Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 700 1- Yang Shuyong Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 700 1- Zhai Pengcheng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 700 1- Liu Lisheng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/7(2013-07-01), 1458-1462 0361-5235 42:7<1458 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer