skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking

Abstract

A density-functional-theory modeling study of atomic oxygen/sulfur adsorption and diffusion at pristine and doped Ni(111) and (110) surfaces is presented. We find that oxygen and sulfur feature comparable adsorption energies over the same surface sites, however, the surface diffusion of sulfur is characterized by an activation barrier about one half that of oxygen. Calculations with different alloying elements at Ni surfaces show that Cr strongly enhances surface binding of both species in comparison to Al. These results in combination with previous modeling studies help explain the observed differences in selective grain boundary oxidation mechanisms of Ni-Cr and Ni-Al alloys.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1358517
Report Number(s):
PNNL-SA-123692
Journal ID: ISSN 0010-938X; 47824; KC0302060
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Corrosion Science; Journal Volume: 113
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Alexandrov, Vitaly, Sushko, Maria L., Schreiber, Daniel K., Bruemmer, Stephen M., and Rosso, Kevin M.. Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking. United States: N. p., 2016. Web. doi:10.1016/j.corsci.2016.10.001.
Alexandrov, Vitaly, Sushko, Maria L., Schreiber, Daniel K., Bruemmer, Stephen M., & Rosso, Kevin M.. Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking. United States. doi:10.1016/j.corsci.2016.10.001.
Alexandrov, Vitaly, Sushko, Maria L., Schreiber, Daniel K., Bruemmer, Stephen M., and Rosso, Kevin M.. Thu . "Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking". United States. doi:10.1016/j.corsci.2016.10.001.
@article{osti_1358517,
title = {Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking},
author = {Alexandrov, Vitaly and Sushko, Maria L. and Schreiber, Daniel K. and Bruemmer, Stephen M. and Rosso, Kevin M.},
abstractNote = {A density-functional-theory modeling study of atomic oxygen/sulfur adsorption and diffusion at pristine and doped Ni(111) and (110) surfaces is presented. We find that oxygen and sulfur feature comparable adsorption energies over the same surface sites, however, the surface diffusion of sulfur is characterized by an activation barrier about one half that of oxygen. Calculations with different alloying elements at Ni surfaces show that Cr strongly enhances surface binding of both species in comparison to Al. These results in combination with previous modeling studies help explain the observed differences in selective grain boundary oxidation mechanisms of Ni-Cr and Ni-Al alloys.},
doi = {10.1016/j.corsci.2016.10.001},
journal = {Corrosion Science},
number = ,
volume = 113,
place = {United States},
year = {Thu Dec 01 00:00:00 EST 2016},
month = {Thu Dec 01 00:00:00 EST 2016}
}