A validation of a molecular dynamics simulation in determining the thermal conductivity of a La-Zr pyrochlore
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Authors
Cheatum, Jeremiah J.
Subjects
Advisors
Lloyd, John R.
Date of Issue
2008-12
Date
Publisher
Monterey, California. Naval Postgraduate School
Language
Abstract
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.
Type
Thesis
Description
Series/Report No
Department
Organization
Naval Postgraduate School (U.S.)
Identifiers
NPS Report Number
Sponsors
Funder
Format
xiv, 81 p. : ill. ;
Citation
Distribution Statement
Approved for public release; distribution is unlimited.