Molecular dynamics analysis of hydriding / dehydriding of palladium hydrides Part II: Surface / interface thermodynamic and kinetic properties

Zhou, Xiaowang; Allendorf, Mark D.; Stavila, Vitalie; Wood, B. C.; Heo, T. W.

doi:10.1063/1.5022190

Title: Molecular dynamics analysis of hydriding / dehydriding of palladium hydrides Part II: Surface / interface thermodynamic and kinetic properties

Journal Article · Mon Aug 01 00:00:00 EDT 2016

DOI:https://doi.org/10.1063/1.5022190· OSTI ID:1333380

Zhou, Xiaowang ^[1]; Allendorf, Mark D. ^[1]; Stavila, Vitalie ^[1]; Wood, B. C. ^[2]; Heo, T. W. ^[2]

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

This paper uses molecular dynamics simulations to study surface and interface properties of PdH_x that are relevant to hydrogen storage applications. In particular, surface energies, interfacial energies, surface diffusivities, and surface segregations are all determined as a function of temperature and composition. During the course of the calculations, we demonstrated robust molecular dynamics methods that can result in highly converged finite temperature properties. Challenging examples include accurate calculations of hydrogen surface diffusivities that account for all possible atomic jump mechanisms, and constructions of surface segregation composition profiles that have negligible statistical errors. Our robust calculations reveal that the Arrhenius plots of hydrogen surface diffusion is ideally linear at low compositions, and becomes nonlinear at high compositions. The fundamental cause for this behavior has been identified. This nonlinear surface diffusion behavioe is also in good agreement with available experimental data for bulk diffusion. The implication of our calculated properties on hydrogen storage application discussed.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: AC04-94AL85000

OSTI ID:: 1333380

Report Number(s):: SAND-2016-8068J; 646734

Country of Publication:: United States

Language:: English

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