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Atomistic Models of Long-Term Hydrogen Diffusion in Metals

Ariza, M. P. and Wang, K. G. and Ortiz, M. (2014) Atomistic Models of Long-Term Hydrogen Diffusion in Metals. Advances in Science and Technology, 93 . pp. 118-123. ISSN 1662-0356.

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The effective and efficient storage of hydrogen is one of the key challenges in developing a hydrogen economy. Recently, intensive research has been focused on developing and optimizing metal-based nanomaterials for high-speed, high-capacity, reversible hydrogen storage applications. Notably, the absorption and desorption of hydrogen in nanomaterials is characterized by an atomic, deformation-diffusion coupled process with a time scale of the order of seconds to hours--far beyond the time windows of existing simulation technologies such as Molecular Dynamics (MD) and Monte Carlo (MC) methods. In this work, we present a novel deformation-diffusion coupled computational framework, which allows the long-term simulation of such slow processes and at the same time maintains a strictly atomistic description of the material. Specifically, we first propose a theory of non-equilibrium statistical thermodynamics for multi-species particulate solids based on Jayne's maximum entropy principle and the meanfield approximation approach. This non-equilibrium statistical thermodynamics model is then coupled with novel discrete kinetics laws, which governs the diffusion of mass--and possibly also conduction of heat--at atomic scale. Finally, this thermo-chemo-mechanical coupled system is solved numerically using a staggered procedure. The salient features of this computational framework are demonstrated in the simulation of a specific hydrogen diffusion problem using palladium nanofilms, which comes with a simulation time of one second. More generally, the proposed computational framework can be considered as an ideal tool for the study of many deformation-diffusion coupled phenomena in hydrogen-storage-related applications including, but not limited to, hydrogen embrittlement, grain boundary diffusion, and various cyclic behaviors.

Item Type:Article
Related URLs:
URLURL TypeDescription
Ariza, M. P.0000-0003-0266-0216
Ortiz, M.0000-0001-5877-4824
Additional Information:© 2014 Trans Tech Publications. Submitted: 2014-05-20. Accepted: 2014-07-10. Online: 2014-10-31. We gratefully acknowledge the support of the Ministerio de Economía y Competitividad of Spain (DPI2012-32508) and the Department of Energy (DoE) National Nuclear Security Administration (NNSA).
Funding AgencyGrant Number
Ministerio de Economía, Industria y Competitividad (MINECO)DPI2012-32508
Department of Energy (DOE) National Nuclear Security AdministrationUNSPECIFIED
Subject Keywords:Binary Alloys, Meanfield Theory, Non-Equilibrium Statistical Thermodynamics, Slow Kinetic Processes, Variational Updates
Record Number:CaltechAUTHORS:20171117-150624065
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Official Citation:M.P. Ariza et al., "Atomistic Models of Long-Term Hydrogen Diffusion in Metals", Advances in Science and Technology, Vol. 93, pp. 118-123, 2014
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:83304
Deposited By: Lydia Suarez
Deposited On:20 Nov 2017 23:24
Last Modified:09 Mar 2020 13:18

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