Molecular dynamics simulations of hydrogen diffusion in aluminum

Zhou, X. W.; El Gabaly, F.; Stavila, V.; Allendorf, M. D.

doi:10.1021/acs.jpcc.6b01802

Molecular dynamics simulations of hydrogen diffusion in aluminum

Journal Article · Wed Mar 23 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b01802· OSTI ID:1249082

Zhou, X. W. ^[1]; El Gabaly, F. ^[1]; Stavila, V. ^[1]; Allendorf, M. D. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

In this study, hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusion energy barriers are usually calculated using molecular statics simulations where a nudged elastic band method is used to constrain a path connecting the two end points of an atomic jump. This approach requires prior knowledge of the “end points”. For alloy and defective systems, the number of possible atomic jumps with respect to local atomic configurations is tremendous. Even when these jumps can be exhaustively studied, it is still unclear how they can be combined to give an overall diffusion behavior seen in experiments. Here we describe the use of molecular dynamics simulations to determine the overall diffusion energy barrier from the Arrhenius equation. This method does not require information about atomic jumps, and it has additional advantages, such as the ability to incorporate finite temperature effects and to determine the pre-exponential factor. As a test case for a generic method, we focus on hydrogen diffusion in bulk aluminum. We find that the challenge of this method is the statistical variation of the results. However, highly converged energy barriers can be achieved by an appropriate set of temperatures, output time intervals (for tracking hydrogen positions), and a long total simulation time. Our results help elucidate the inconsistencies of the experimental diffusion data published in the literature. The robust approach developed here may also open up future molecular dynamics simulations to rapidly study diffusion properties of complex material systems in multidimensional spaces involving composition and defects.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1249082

Report Number(s):: SAND--2016-1481J; 619468

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 14 Vol. 120; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (38)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
An analytical bond-order potential for the copper–hydrogen binary system Zhou, X. W.; Ward, D. K.; Foster, M. Journal of Materials Science, Vol. 50, Issue 7 https://doi.org/10.1007/s10853-015-8848-9	journal	January 2015
The diffusivity of hydrogen in aluminum Ishikawa, T.; McLellan, R. B. Acta Metallurgica, Vol. 34, Issue 6 https://doi.org/10.1016/0001-6160(86)90219-1	journal	June 1986
The relation between hydrogen desorption and the surface conditions of high purity aluminium Csanády, Á.; Papp, K.; Pásztor, E. Materials Science and Engineering, Vol. 48, Issue 1 https://doi.org/10.1016/0025-5416(81)90064-1	journal	April 1981
Diffusion of hydrogen in solid aluminium Papp, K.; Kovács-Csetényi, E. Scripta Metallurgica, Vol. 11, Issue 11 https://doi.org/10.1016/0036-9748(77)90238-1	journal	November 1977
Reversible hydrogen trapping at grain boundaries in superpure aluminium Edwards, Robert A. H.; Eichenauer, Walter Scripta Metallurgica, Vol. 14, Issue 9 https://doi.org/10.1016/0036-9748(80)90367-1	journal	September 1980
Diffusion of hydrogen in high purity aluminium Papp, K.; Kovács-Csetényi, E. Scripta Metallurgica, Vol. 15, Issue 2 https://doi.org/10.1016/0036-9748(81)90321-5	journal	February 1981
Diffusion of hydrogen in pure large grain aluminum Outlaw, R. A.; Peterson, D. T.; Schmidt, F. A. Scripta Metallurgica, Vol. 16, Issue 3 https://doi.org/10.1016/0036-9748(82)90354-4	journal	March 1982
Hydrogen diffusion in aluminum McLellan, Rex B. Scripta Metallurgica, Vol. 17, Issue 10 https://doi.org/10.1016/0036-9748(83)90291-0	journal	October 1983
Hydrogen diffusivity in aluminium measured by a glow discharge permeation method Saitoh, Hideyuki; Iijima, Yoshiaki; Tanaka, Hiroshi Acta Metallurgica et Materialia, Vol. 42, Issue 7 https://doi.org/10.1016/0956-7151(94)90329-8	journal	July 1994
The diffusion and trapping of hydrogen in high purity aluminum Young, G. A.; Scully, J. R. Acta Materialia, Vol. 46, Issue 18 https://doi.org/10.1016/S1359-6454(98)00333-4	journal	November 1998
Superior light metals by texture engineering: Optimized aluminum and magnesium alloys for automotive applications Hirsch, J.; Al-Samman, T. Acta Materialia, Vol. 61, Issue 3 https://doi.org/10.1016/j.actamat.2012.10.044	journal	February 2013
Corrosion-induced hydrogen embrittlement in aluminum alloy 2024 Kamoutsi, H.; Haidemenopoulos, G. N.; Bontozoglou, V. Corrosion Science, Vol. 48, Issue 5 https://doi.org/10.1016/j.corsci.2005.05.015	journal	May 2006
Electrochemical aspects of exfoliation corrosion of aluminium alloys: The effects of heat treatment Marlaud, T.; Malki, B.; Deschamps, A. Corrosion Science, Vol. 53, Issue 4 https://doi.org/10.1016/j.corsci.2011.01.010	journal	April 2011
Relationship between alloy composition, microstructure and exfoliation corrosion in Al–Zn–Mg–Cu alloys Marlaud, T.; Malki, B.; Henon, C. Corrosion Science, Vol. 53, Issue 10 https://doi.org/10.1016/j.corsci.2011.05.057	journal	October 2011
Comparative molecular dynamics study of fcc-Al hydrogen embrittlement Verners, Osvalds; Psofogiannakis, George; van Duin, Adri C. T. Corrosion Science, Vol. 98 https://doi.org/10.1016/j.corsci.2015.05.008	journal	September 2015
A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation Nakano, Aiichiro Computer Physics Communications, Vol. 178, Issue 4 https://doi.org/10.1016/j.cpc.2007.09.011	journal	February 2008
Application of the G-JF discrete-time thermostat for fast and accurate molecular simulations Grønbech-Jensen, Niels; Hayre, Natha Robert; Farago, Oded Computer Physics Communications, Vol. 185, Issue 2 https://doi.org/10.1016/j.cpc.2013.10.006	journal	February 2014
Development of high pressure gaseous hydrogen storage technologies Zheng, Jinyang; Liu, Xianxin; Xu, Ping International Journal of Hydrogen Energy, Vol. 37, Issue 1 https://doi.org/10.1016/j.ijhydene.2011.02.125	journal	January 2012
Hydrogen environment embrittlement of stable austenitic steels Michler, Thorsten; San Marchi, Chris; Naumann, Jörg International Journal of Hydrogen Energy, Vol. 37, Issue 21 https://doi.org/10.1016/j.ijhydene.2012.08.071	journal	November 2012
An atomistically validated continuum model for strain relaxation and misfit dislocation formation Zhou, X. W.; Ward, D. K.; Zimmerman, J. A. Journal of the Mechanics and Physics of Solids, Vol. 91 https://doi.org/10.1016/j.jmps.2016.03.015	journal	June 2016
Improving solid-state hydriding and dehydriding properties of the LiBH4 plus MgH2 system with the addition of Mn and V dopants Crosby, Kyle; Wan, Xuefei; Shaw, Leon L. Journal of Power Sources, Vol. 195, Issue 21 https://doi.org/10.1016/j.jpowsour.2010.05.052	journal	November 2010
Solid state storage of hydrogen and its isotopes: An engineering overview Bhattacharyya, Rupsha; Mohan, Sadhana Renewable and Sustainable Energy Reviews, Vol. 41 https://doi.org/10.1016/j.rser.2014.09.004	journal	January 2015
Some comments on the misfit and coherency loss of AlSc particles in Al?Sc alloys Royset, J.; Ryum, N. Scripta Materialia, Vol. 52, Issue 12 https://doi.org/10.1016/j.scriptamat.2005.02.023	journal	June 2005
Hydrogen-storage materials for mobile applications Schlapbach, Louis; Züttel, Andreas Nature, Vol. 414, Issue 6861 https://doi.org/10.1038/35104634	journal	November 2001
Nanomaterials for renewable energy production and storage Chen, Xiaobo; Li, Can; Grätzel, Michaël Chemical Society Reviews, Vol. 41, Issue 23 https://doi.org/10.1039/c2cs35230c	journal	January 2012
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Nosé–Hoover chains: The canonical ensemble via continuous dynamics Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463940	journal	August 1992
A simple and effective Verlet-type algorithm for simulating Langevin dynamics Grønbech-Jensen, Niels; Farago, Oded Molecular Physics, Vol. 111, Issue 8 https://doi.org/10.1080/00268976.2012.760055	journal	January 2013
Explicit reversible integrators for extended systems dynamics Martyna, Glenn J.; Tuckerman, Mark E.; Tobias, Douglas J. Molecular Physics, Vol. 87, Issue 5 https://doi.org/10.1080/00268979600100761	journal	April 1996
Hydrogen diffusion in aluminium at high temperatures Hashimoto, E.; Kino, T. Journal of Physics F: Metal Physics, Vol. 13, Issue 6 https://doi.org/10.1088/0305-4608/13/6/013	journal	June 1983
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions Schneider, T.; Stoll, E. Physical Review B, Vol. 17, Issue 3 https://doi.org/10.1103/PhysRevB.17.1302	journal	February 1978
Hydrogen in aluminum: First-principles calculations of structure and thermodynamics Wolverton, C.; Ozoliņš, V.; Asta, M. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144109	journal	April 2004
First-Principles Theory of Hydrogen Diffusion in Aluminum Gunaydin, Hakan; Barabash, Sergey V.; Houk, K. N. Physical Review Letters, Vol. 101, Issue 7 https://doi.org/10.1103/PhysRevLett.101.075901	journal	August 2008
Measurement of the Diffusion Coefficient and Solubility of Hydrogen in Solid Aluminum [固体アルミニウム中の水素の拡散係数と溶解度の測定] Ichimura, Minoru; Imabayashi, Mamoru; Hayakawa, Masahiro Journal of the Japan Institute of Metals, Vol. 43, Issue 9 https://doi.org/10.2320/jinstmet1952.43.9_876	journal	January 1979
Grain Boundary Effect on Diffusion of Hydrogen in Pure Aluminum Ichimura, Minoru; Sasajima, Yasushi; Imabayashi, Mamoru Materials Transactions, JIM, Vol. 32, Issue 12 https://doi.org/10.2320/matertrans1989.32.1109	journal	January 1991

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