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A Molecular Dynamic Study On The Piezoelectric Properties Of Bulk Zns And Nanobelts, Rui Xie
A Molecular Dynamic Study On The Piezoelectric Properties Of Bulk Zns And Nanobelts, Rui Xie
Theses, Dissertations and Capstones
In this thesis we proved the feasibility of using classical atomic simulations, namely molecular dynamics and molecular statics, to study the piezoelectric properties of bulk and nanobelts ZnS structures, by utilizing the core-shell atomic potential model. Based on the verification of bulk and nanobelts ZnO piezoelectric constants, utilizing LAMMPS scripts and the Nyberg et al. core-shell potential, we reported the bulk ZnS piezoelectric constants calculated using three different classical interatomic core-shell ZnS potentials; the Wright and Jackson (1995) potential, the Wright and Gale (2004) potential, and the Namsani et al. (2015) potential. The simulation results showed that the Wright and …