Purdue University Graduate School
Ph.D. Dissertation_Hong Sun.pdf (12.09 MB)

Phase Dynamics and Physico-Mechanical Behaviors of Electronic Materials: Atomistic Modeling and Theoretical Studies

Download (12.09 MB)
posted on 2020-12-16, 14:42 authored by Hong SunHong Sun

Global demand for high performance, low cost, and eco-friendly electronics is ever increasing. Ion/charge transport ability and mechanical adaptability constitute two critical performance metrics of battery and semiconductor materials, which are fundamentally correlated with their structural dynamics under various operating conditions. It is imperative to reach the mechanistic understanding of the structure-property relationships of electronic materials to develop principles of materials design. Nevertheless, the intricate atomic structure and elusive phase behaviors in the operation of devices challenge direct experimental observations. Herein, we employ a spectrum of modeling methods, including quantum chemistry, ab-initio modeling, and molecular dynamics simulation, to systematically study the phase dynamics and physico-mechanical behaviors of multiple electronic materials, ranging from transition-metal cathodes, polymer derived ceramics anodes, to organic semiconductor crystals. The multiscale atomistic modeling enriches the fundamental understanding of the electro-chemo-mechanical behaviors of battery materials, which provides insight on designing state-of-the-art energy materials with high capacity and high structural stability. By leveraging the genetic-algorithm refined molecular modeling and phase transformation theory, we unveil the molecular mechanisms of thermo-, super- and ferroelastic transition in organic semiconductor crystals, thus promoting new avenues of adaptive organic electronics by molecular design. Furthermore, the proposed computational methodologies and theoretical frameworks throughout the thesis can find use in exploring the phase dynamics in a variety of environmentally responsive electronics.


NSF CMMI-1941323


Degree Type

  • Doctor of Philosophy


  • Mechanical Engineering

Campus location

  • West Lafayette

Advisor/Supervisor/Committee Chair

Professor Kejie Zhao

Additional Committee Member 2

Professor Eric P. Kvam

Additional Committee Member 3

Professor Jianguo Mei

Additional Committee Member 4

Professor Peilin Liao