naa a22 4500 510802451 CHVBK 20180411083401.0 cr unu---uuuuu 180411e20130701xx s 000 0 eng 10.1007/s11664-012-2305-1 doi (NATIONALLICENCE)springer-10.1007/s11664-012-2305-1 Effects of Disordered Atoms and Nanopores on Mechanical Properties of β-Zn4Sb3: a Molecular Dynamics Study [Elektronische Daten] [Guodong Li, Yao Li, Qingjie Zhang, Lisheng Liu, Pengcheng Zhai] Effects of disordered Zn atoms and nanopores on mechanical properties of β-Zn4Sb3 are studied by using the molecular dynamics (MD) method. Due to the influence of disordered Zn atoms in β-Zn4Sb3, the elastic modulus decreases from 90.85GPa to 68.17GPa, a decrease of 24.96%. The ultimate tensile stress decreases from 18.25GPa to 9.96GPa, a decrease of 45.42%. The fracture strain decreases from 32.7% to 20.8%, a decrease of 36.39%. Due to the influence of nanopores, the elastic modulus decreases with growing porosity, and the relationship between the elastic modulus and porosity leads to a scaling law. It seems that the porous radius and porous distribution are also important factors influencing the ultimate tensile stress and fracture strain, in addition to the porosity. However, our simulation results demonstrate that disordered Zn atoms and nanopores reduce the structural stability, dramatically decreasing the mechanical properties of β-Zn4Sb3. TMS, 2012 Molecular dynamics nationallicence mechanical properties nationallicence disordered Zn atoms nationallicence nanopores nationallicence β-Zn4Sb3 nationallicence Li Guodong Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut Li Yao Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut Zhang Qingjie State Key Laboratory of Advanced Technology of Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut Liu Lisheng State Key Laboratory of Advanced Technology of Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut Zhai Pengcheng State Key Laboratory of Advanced Technology of 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), 1514-1521 0361-5235 42:7<1514 2013 42 11664 https://doi.org/10.1007/s11664-012-2305-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-012-2305-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Guodong Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 700 1- Li Yao Department of Engineering Structure and Mechanics, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 700 1- Zhang Qingjie State Key Laboratory of Advanced Technology of Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 700 1- Liu Lisheng State Key Laboratory of Advanced Technology of Materials Synthesis and Processing, Wuhan University of Technology, 430070, Wuhan, China aut NATIONALLICENCE 700 1- Zhai Pengcheng State Key Laboratory of Advanced Technology of 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), 1514-1521 0361-5235 42:7<1514 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer