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
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
Externally published	Yes

Keywords

Dynamics
Fusion
Hydrogen retention
Lithiated carbon
Quantum-mechanical
Reflection
Sputtering

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.fusengdes.2011.07.009

Cite this

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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.",

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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

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.

KW - Dynamics

KW - Fusion

KW - Hydrogen retention

KW - Lithiated carbon

KW - Quantum-mechanical

KW - Reflection

KW - Sputtering

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DO - 10.1016/j.fusengdes.2011.07.009

M3 - Article

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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

Keywords

UN SDGs

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