@article{b8f2aa7906f54b26a640c86f78115c5d,
title = "Atomistic simulations of hydrogen distribution in Fe–C steels",
abstract = "To engineer low-cost Fe–C based steels for application in hydrogen energy technologies, an understanding of the hydrogen distribution inside the material and how it is affected by the microstructure is vital. Molecular statics and molecular dynamics simulations are used to study hydrogen distribution and transport kinetics in the ferritic and martensitic phases of Fe–C steels, with and without dislocations present. We find that hydrogen preferentially resides in martensite especially in high dislocation density regions near the martensite/ferrite boundaries, in agreement with experiments. Furthermore, the rate of hydrogen transport through ferrite is up to an order of magnitude greater than that in martensite. The fundamental mechanisms behind this phenomenon are analyzed.",
keywords = "Arrhenius behavior, Diffusion, Fe–C steels, Hydrogen embrittlement, Molecular dynamics, Thermodynamics and kinetics",
author = "C. Nowak and Sills, {R. B.} and Ronevich, {J. A.} and {San Marchi}, {C. W.} and Zhou, {X. W.}",
note = "Funding Information: Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA-0003525. The authors gratefully acknowledge research support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Hydrogen and Fuel Cell Technologies Office. The views expressed in the article do not necessarily represent the views of the U.S. Department of Energy or the United States Government. Funding Information: Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc. for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA-0003525. The authors gratefully acknowledge research support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Hydrogen and Fuel Cell Technologies Office. The views expressed in the article do not necessarily represent the views of the U.S. Department of Energy or the United States Government. Publisher Copyright: {\textcopyright} 2022",
year = "2022",
month = sep,
day = "5",
doi = "10.1016/j.ijhydene.2022.07.166",
language = "English (US)",
volume = "47",
pages = "32732--32740",
journal = "International Journal of Hydrogen Energy",
issn = "0360-3199",
publisher = "Elsevier Limited",
number = "76",
}