Effect of Lattice Strain on Hydrogen Diffusion in Pd: A Density Functional Theory Study Full article
Journal |
Physical Review B, Condensed Matter and Materials Physics (up to 2016)
ISSN: 1098-0121 , E-ISSN: 1550-235X |
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Output data | Year: 2011, Volume: 84, Number: 10, Pages: 052301 Pages count : 4 DOI: 10.1103/PhysRevB.84.052301 | ||||
Tags | GENERALIZED GRADIENT APPROXIMATION; METALS; THERMODYNAMICS; SURFACES; SYSTEMS; STRESS | ||||
Authors |
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Affiliations |
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Funding (2)
1 | Swedish Energy Agency | NANO-SEE 181-1 |
2 | Swedish Research Council |
Abstract:
The density functional theory is used to study the effect of lattice strain on hydrogen diffusion in Pd. The activation energy for this process is found to increase dramatically with increasing compressive lattice strain. In particular, the activation energy is close to double for an isotropic compression of 5% both in the α and β phases. For tensile strain, the activation energy is instead decreased. This finding has important consequences for the interpretation of various kinetic processes occurring with participation of hydrogen and other interstitial atoms in macroscopic solid samples and nanoparticles
Cite:
Grönbeck H.
, Zhdanov V.P.
Effect of Lattice Strain on Hydrogen Diffusion in Pd: A Density Functional Theory Study
Physical Review B, Condensed Matter and Materials Physics (up to 2016). 2011.
V.84. N10. P.052301. DOI: 10.1103/PhysRevB.84.052301
WOS
Scopus
РИНЦ
Effect of Lattice Strain on Hydrogen Diffusion in Pd: A Density Functional Theory Study
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Files:
Full text from publisher
Dates:
Submitted: | Mar 29, 2011 |
Accepted: | May 29, 2011 |
Published print: | Aug 1, 2011 |
Published online: | Aug 3, 2011 |
Identifiers:
Web of science | WOS:000293445100001 |
Scopus | 2-s2.0-80052296245 |
Elibrary | 18003319 |
Chemical Abstracts | 2011:1124066 |
Chemical Abstracts (print) | 155:468732 |
OpenAlex | W2092737850 |