|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||B-23: The Environment Dependent Dynamic Charge Potential for III-V Materials
||Abduljabar Alsayoud, Abu Asaduzzaman, Keith Runge, Pierre Deymier, Krishna Muralidharan
|On-Site Speaker (Planned)
The recently developed environment-dependent dynamic charge (EDD-Q) interatomic potential provides comprehensive framework for modeling molecules, nanostructures and the bulk counterparts. Specifically, EDD-Q incorporates a hierarchical approach towards potential parameterization where charge/electron density variations within a material system are systematically parameterized as a function of the chemical environment. This enables capturing the underlying chemistry of electrons. Further, the functional form of EDD-Q can be adapted to either the embedded atom or bond-order potential forms, enabling easy integration with already available atomistic modeling codes. The data-set for parameterization are generated from electron density and thermochemical data obtained from first-principles calculations. In this work, we present the development of EDD-Q potentials for a wide variety of materials that include the III-V semiconductors. We show that EDD-Q can successfully emulate the underlying first-principles calculations and model transport properties such as thermal conductivity, viscosity and diffusion properties that were not included in the training sets.
||Planned: Supplemental Proceedings volume