A validation of a molecular dynamics simulation in determining the thermal conductivity of a La-Zr pyrochlore

Download
Author
Cheatum, Jeremiah J.
Date
2008-12Advisor
Lloyd, John R.
Second Reader
Kwon, Young W.
Metadata
Show full item recordAbstract
Semiconductors continue to shrink in size and are now nearing the performance limits of some traditional materials. Silicon Dioxide, which has been used extensively as a gate insulator in MOSFETs, is one such material and so research is focusing on finding a suitable replacement with a high dielectric constant. Oxides of Lanthanum and Zirconium have been identified as possible successors, but these compounds have not been well studied. This thesis is the first step in an attempt to learn more about the thermo-physical and electronic properties of a Lanthanum Zirconium Pyrochlore. A classical molecular dynamics simulation is performed which utilizes a semi-empirical Buckingham interatomic potential to model the van der Waals forces between the atoms in the system. These forces are combined with the electrostatic potential, and the motions of the particles are determined over a corresponding time history. The movement of the energy contained within the atoms is then analyzed using statistical methods to determine the thermal conductivity of the pyrochlore. This conductivity will then be compared with experimental data to determine the validity of the simulation and potential function.
Collections
Related items
Showing items related by title, author, creator and subject.
-
A mathematical model of knee kinematics utilizing the principle of minimum energy
Warren, Patricia F. (Monterey, California. Naval Postgraduate School, 1998-06-01);This thesis seeks to determine if the path of motion of the knee in passive flexion results from the minimization of potential energy in the joint ligaments. To investigate this hypothesis, a simulation modeling both ... -
COMSOL Multiphysics® Simulation of TEGs for Waste Thermal Energy Harvesting
Howard, L.; Tafone, D.; Grbovic, D.; Pollman, A. (COMSOL, 2018);The U.S. Navy relies on power to operate its systems effectively to complete missions worldwide. Many of these systems generate thermal energy, which is typically lost to the environment and not useful within the system. ... -
INTEGRATION OF CONSTRUCTIVE SIMULATIONS TO LOGISTICS COMMAND AND CONTROL TRAINING DESIGN AND EXECUTION
Thomerson, Lora (Monterey, CA; Naval Postgraduate School, 2019-06);This research was conducted to examine the potential for constructive simulation to increase the efficiency at which logistics command and control (C2) training objectives are achieved. As a continuation of the "Integration ...