Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Tsu-Wu Chiang; Aleksandr V. Chernatynskiy; Mark J. Noordhoek; Susan Sinnott; Simon R. Phillpot

doi:10.1016/j.commatsci.2014.10.052

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Tsu-Wu Chiang
, Aleksandr V. Chernatynskiy
, Mark J. Noordhoek
, Susan Sinnott
, Simon R. Phillpot

Physics

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	112-116
Number of pages	5
Journal	Computational Materials Science
Volume	98
DOIs	https://doi.org/10.1016/j.commatsci.2014.10.052
State	Published - Feb 15 2015

ASJC Scopus Subject Areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

Keywords

DFT
Energy barrier
NEB
Oxidation
Zirconium

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10.1016/j.commatsci.2014.10.052

Cite this

@article{31e8b5e35d404c2b9e376b1f18ae4303,

title = "Anisotropy in oxidation of zirconium surfaces from density functional theory calculations",

keywords = "DFT, Energy barrier, NEB, Oxidation, Zirconium",

author = "Tsu-Wu Chiang and Chernatynskiy, \{Aleksandr V.\} and Noordhoek, \{Mark J.\} and Susan Sinnott and Phillpot, \{Simon R.\}",

year = "2015",

month = feb,

day = "15",

doi = "10.1016/j.commatsci.2014.10.052",

language = "English",

volume = "98",

pages = "112--116",

journal = "Computational Materials Science",

issn = "0927-0256",

}

TY - JOUR

T1 - Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

AU - Chiang, Tsu-Wu

AU - Chernatynskiy, Aleksandr V.

AU - Noordhoek, Mark J.

AU - Sinnott, Susan

AU - Phillpot, Simon R.

PY - 2015/2/15

Y1 - 2015/2/15

KW - DFT

KW - Energy barrier

KW - NEB

KW - Oxidation

KW - Zirconium

UR - https://www.scopus.com/pages/publications/84912081677

UR - https://www.scopus.com/pages/publications/84912081677#tab=citedBy

U2 - 10.1016/j.commatsci.2014.10.052

DO - 10.1016/j.commatsci.2014.10.052

M3 - Article

SN - 0927-0256

VL - 98

SP - 112

EP - 116

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

ASJC Scopus Subject Areas

Keywords

Access to Document

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