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Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage

Journal Article · · Journal of Applied Physics
DOI:https://doi.org/10.1063/1.5022190· OSTI ID:1461752
 [1];  [2];  [2];  [1];  [2];  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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Solid-state hydrogen storage materials undergo complex phase transformations whose behavior are collectively determined by thermodynamic (e.g., Gibbs free energy), mechanical (e.g., lattice and elastic constants), and mass transport (e.g., diffusivity) properties. These properties depend on the reaction conditions and evolve continuously during (de)hydrogenation. Thus, they are difficult to measure in experiments. Because of this, past progress to improve solid-state hydrogen storage materials has been prolonged. Using PdHx as a representative example for interstitial metal hydride, we have recently applied molecular dynamics simulations to quantify hydrogen diffusion in the entire reaction space of temperature and composition. In this paper, we have further applied molecular dynamics simulations to obtain well-converged expressions for lattice constants, Gibbs free energies, and elastic constants of PdHx at various stages of the reaction. Finally, our studies confirm significant dependence of elastic constants on temperature and composition. Specifically, a new dynamic effect of hydrogen diffusion on elastic constants is discovered and discussed.

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F)
Grant/Contract Number:
AC52-07NA27344; NA0003525
OSTI ID:
1461752
Alternate ID(s):
OSTI ID: 1333380
OSTI ID: 1454296
OSTI ID: 1477976
Report Number(s):
LLNL-JRNL--705745; 840624
Journal Information:
Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 22 Vol. 123; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (2)

An Analytical Bond Order Potential for Mg−H Systems journal January 2019
Mass Transport and Structural Properties of Binary Liquid Iron Alloys at High Pressure journal July 2019

Figures / Tables (9)

Fig. 1(p. 10)figure Fig. 1
Fig. 2(p. 10)figure Fig. 2
Fig. 3(p. 12)figure Fig. 3
Fig. 4(p. 17)figure Fig. 4
Table I(p. 17)table Table I
Fig. 5(p. 21)figure Fig. 5
Fig. 6(p. 22)figure Fig. 6
Fig. 7(p. 23)figure Fig. 7
Fig. 8(p. 30)figure Fig. 8

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08 HYDROGEN
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