TY - JOUR
T1 - Adsorption and penetration of hydrogen in W
T2 - A first principles study
AU - Moitra, Amitava
AU - Solanki, Kiran
N1 - Funding Information:
This material is based upon work supported by the Department of Energy and the National Energy Technology Laboratory under Award No. DE-FC26-02OR22910 and the Office of Naval Research under contract No. N00014-09-1-0661. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Such support does not constitute an endorsement by the Department of Energy of the work or the views expressed herein. The authors are grateful to the Center for Advanced Vehicular Systems (CAVS) at Mississippi State University. Computer time allocation has been provided by the High Performance Computing Collaboratory (HPC 2 ) at Mississippi State University.
PY - 2011/5
Y1 - 2011/5
N2 - In BCC crystals, such as Tungsten (W), slippage has been observed on the (1 1 0) and (1 1 2) planes. In this work, hydrogen diffusion paths from three different W surfaces ((1 0 0), (1 1 0) and (1 1 2)) have been calculated using first principles density functional theory. Equilibrium sites for H at the surfaces are identified. The energetics for H penetration from the surfaces to the solute site in the bulk is calculated. It is found that for our low surface coverage of H (3.4 × 1014 H/cm2), approximately 2 eV is required for an H atom to penetrate any of the W surfaces considered in this study.
AB - In BCC crystals, such as Tungsten (W), slippage has been observed on the (1 1 0) and (1 1 2) planes. In this work, hydrogen diffusion paths from three different W surfaces ((1 0 0), (1 1 0) and (1 1 2)) have been calculated using first principles density functional theory. Equilibrium sites for H at the surfaces are identified. The energetics for H penetration from the surfaces to the solute site in the bulk is calculated. It is found that for our low surface coverage of H (3.4 × 1014 H/cm2), approximately 2 eV is required for an H atom to penetrate any of the W surfaces considered in this study.
KW - Hydrogen embrittlement
KW - Surface adsorption
KW - Surface penetration
KW - Tungsten
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U2 - 10.1016/j.commatsci.2011.02.036
DO - 10.1016/j.commatsci.2011.02.036
M3 - Article
AN - SCOPUS:79954415736
SN - 0927-0256
VL - 50
SP - 2291
EP - 2294
JO - Computational Materials Science
JF - Computational Materials Science
IS - 7
ER -