Dynamics of deuterium retention and sputtering of Li-C-O surfaces

Predrag S. Krstic; Jean Paul Allain; Alain Allouche; Jacek Jakowski; Jonny Dadras; Chase N. Taylor; Zhangcan Yang; Keiji Morokuma; Satoshi Maeda

doi:10.1016/j.fusengdes.2011.07.009

Dynamics of deuterium retention and sputtering of Li-C-O surfaces

Predrag S. Krstic
, Jean Paul Allain
, Alain Allouche
, Jacek Jakowski
, Jonny Dadras
, Chase N. Taylor
, Zhangcan Yang
, Keiji Morokuma
, Satoshi Maeda

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

20 Scopus citations

Abstract

Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li-C-O-H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.

Original language	English (US)
Pages (from-to)	1732-1736
Number of pages	5
Journal	Fusion Engineering and Design
Volume	87
Issue number	10
DOIs	https://doi.org/10.1016/j.fusengdes.2011.07.009
State	Published - Oct 2012

All Science Journal Classification (ASJC) codes

Civil and Structural Engineering
Nuclear Energy and Engineering
General Materials Science
Mechanical Engineering

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10.1016/j.fusengdes.2011.07.009

Cite this

@article{cf7a7438513d4936a66174e750bf67f3,

title = "Dynamics of deuterium retention and sputtering of Li-C-O surfaces",

abstract = "Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li-C-O-H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.",

author = "Krstic, \{Predrag S.\} and Allain, \{Jean Paul\} and Alain Allouche and Jacek Jakowski and Jonny Dadras and Taylor, \{Chase N.\} and Zhangcan Yang and Keiji Morokuma and Satoshi Maeda",

note = "Funding Information: The authors are grateful to K. Morokuma and S. Maeda for useful discussions on the SCC-DFTB method and for providing the DFTB parameters for interaction of lithium with C, H and O. PSK acknowledges support from the US DOE, Office of Fusion Energy Sciences, and the LDRD program of the Oak Ridge National Laboratory (PSK and JD), of DOE INCITE program (PSK) and NSF TERA-GRID program (PSK, JD). JJ acknowledges NSF support through the EPSCoR program. The data were obtained at the ORNL computational resources of the National Center of Computational Sciences and at NSF computational resources of the National Institute for Computational Sciences. Allain and Taylor's work was supported by U.S. DOE Contract DE-FG02-08ER54990.",

year = "2012",

month = oct,

doi = "10.1016/j.fusengdes.2011.07.009",

language = "English (US)",

volume = "87",

pages = "1732--1736",

journal = "Fusion Engineering and Design",

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publisher = "Elsevier B.V.",

number = "10",

}

TY - JOUR

T1 - Dynamics of deuterium retention and sputtering of Li-C-O surfaces

AU - Krstic, Predrag S.

AU - Allain, Jean Paul

AU - Allouche, Alain

AU - Jakowski, Jacek

AU - Dadras, Jonny

AU - Taylor, Chase N.

AU - Yang, Zhangcan

AU - Morokuma, Keiji

AU - Maeda, Satoshi

N1 - Funding Information: The authors are grateful to K. Morokuma and S. Maeda for useful discussions on the SCC-DFTB method and for providing the DFTB parameters for interaction of lithium with C, H and O. PSK acknowledges support from the US DOE, Office of Fusion Energy Sciences, and the LDRD program of the Oak Ridge National Laboratory (PSK and JD), of DOE INCITE program (PSK) and NSF TERA-GRID program (PSK, JD). JJ acknowledges NSF support through the EPSCoR program. The data were obtained at the ORNL computational resources of the National Center of Computational Sciences and at NSF computational resources of the National Institute for Computational Sciences. Allain and Taylor's work was supported by U.S. DOE Contract DE-FG02-08ER54990.

PY - 2012/10

Y1 - 2012/10

N2 - Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li-C-O-H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.

AB - Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li-C-O-H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.

UR - https://www.scopus.com/pages/publications/84866995997

UR - https://www.scopus.com/pages/publications/84866995997#tab=citedBy

U2 - 10.1016/j.fusengdes.2011.07.009

DO - 10.1016/j.fusengdes.2011.07.009

M3 - Article

AN - SCOPUS:84866995997

SN - 0920-3796

VL - 87

SP - 1732

EP - 1736

JO - Fusion Engineering and Design

JF - Fusion Engineering and Design

IS - 10

ER -

Dynamics of deuterium retention and sputtering of Li-C-O surfaces

Abstract

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