Rui XieFollow

Date of Award


Degree Name

Mechanical Engineering


College of Engineering and Computer Sciences

Type of Degree


Document Type


First Advisor

Dr. Iyad Hijazi, Committee Chairperson

Second Advisor

Dr. Gang Chen

Third Advisor

Dr. Yousef Sardahi


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 Gale (2004) ZnS potential, which includes a four-body bonded term, is the most reliable potential to be used for large-scale atomic simulation of piezoelectric response of the bulk ZnS structures. Utilizing the Wright and Gale (2004) potential, we further studied the effect of size scale effect on the piezoelectric response of ZnS nanobelts by conduction molecular dynamics simulations for six ZnS nanobelts with length of 91.75 Å and transverse size of 22.94 - 42.06 Å. The results showed that, as with the ZnO nanobelts, the change of piezoelectric constant decreased with the increase of the size of the ZnS nanobelts structures.


Micromechanics -- Research.

Nanostructured materials -- Research.

Nanotechnology -- Research.