Structural and electronic effects of hydrogen and oxygen impurities in beta-tungsten (β - W) : a density functional theory study

Date

8-2021

Degree

Bachelor of Science in Applied Physics

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Allan Abraham B. Padama

Abstract

Certain types of Tungsten exhibit interesting properties that could be potentially useful in electronic devices. It is, therefore, necessary to understand the interaction of Hydrogen and Oxygen atoms in Tungsten based materials on an atomic scale. The effects of Hydrogen (H) and Oxygen(O) were investigated on Tungsten with different bulk structures of Beta-Tungsten (- W) which consists of 1x1x1 cells and 2x2x2 supercells. Four different positions of the impurities were investigated. The structures were optimized by performing static and relax calculations. The study was carried out by performing Density Functional Theory (DFT) based calculations. The most stable structures of the position of the impurity were found. There is an increase and decrease in lattice constant and cell volume for the -W structures in presence of the H and O impurity due to position of the impurity in the system. Results of positive absorption energies were obtained, and reaction is endothermic. There is also an increase of density of states in the fermi level. Interaction of impurities involves charge transfer where impurity gains charge from the W atoms.

Language

English

LC Subject

Density functionals, Tungsten, Solid-state physics -- Research

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

LG 993.5 2021 P51 A38

Document Type

Thesis

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