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Title: Atomic site-specific theory of H on {gamma}U surface

Abstract

This effort is a fundamental study of local chemical, electronic and physical behavior of metal and metal oxides as exposed to corrosive gases such as hydrogen and water vapor. The study benefits from state-of-art surface science experimental tools, such as scanning tunneling and atomic force microscopies (STM/AFM), photoelectron emission microscopy (PEEM), temperature programmed desorption (TPD) and modulated molecular beam mass spectrometry (MMBMS), to provide detailed knowledge of how, why and where a chemical reaction initiates and subsequently progresses with time, and theoretical/computational methods at the atomistic scale. The theoretical/computational component reported here consists of the first-principles calculation of the electronic structure of U surfaces exposed to H attack The calculations were designed to shed light on the energetic of various configurations of H interstitial impurities on the surface or in the substrate of U bcc metal. Predictions as to the preference of H to occupy surface or substrate interstitial positions can be made on the basis of the configuration with the lowest ground-state total energy.

Authors:
Publication Date:
Research Org.:
Lawrence Livermore National Lab., CA (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
303920
Report Number(s):
UCRL-ID-129149
ON: DE98054681; BR: DP0101031
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 16 Jan 1998
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; URANIUM; HYDROGENATION; HYDROGEN; INTERSTITIALS; ELECTRONIC STRUCTURE; BCC LATTICES; COMPUTER CALCULATIONS

Citation Formats

Gonis, A. Atomic site-specific theory of H on {gamma}U surface. United States: N. p., 1998. Web. doi:10.2172/303920.
Gonis, A. Atomic site-specific theory of H on {gamma}U surface. United States. doi:10.2172/303920.
Gonis, A. Fri . "Atomic site-specific theory of H on {gamma}U surface". United States. doi:10.2172/303920. https://www.osti.gov/servlets/purl/303920.
@article{osti_303920,
title = {Atomic site-specific theory of H on {gamma}U surface},
author = {Gonis, A.},
abstractNote = {This effort is a fundamental study of local chemical, electronic and physical behavior of metal and metal oxides as exposed to corrosive gases such as hydrogen and water vapor. The study benefits from state-of-art surface science experimental tools, such as scanning tunneling and atomic force microscopies (STM/AFM), photoelectron emission microscopy (PEEM), temperature programmed desorption (TPD) and modulated molecular beam mass spectrometry (MMBMS), to provide detailed knowledge of how, why and where a chemical reaction initiates and subsequently progresses with time, and theoretical/computational methods at the atomistic scale. The theoretical/computational component reported here consists of the first-principles calculation of the electronic structure of U surfaces exposed to H attack The calculations were designed to shed light on the energetic of various configurations of H interstitial impurities on the surface or in the substrate of U bcc metal. Predictions as to the preference of H to occupy surface or substrate interstitial positions can be made on the basis of the configuration with the lowest ground-state total energy.},
doi = {10.2172/303920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 16 00:00:00 EST 1998},
month = {Fri Jan 16 00:00:00 EST 1998}
}

Technical Report:

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