First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys
Abstract
The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni89.4Fe10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of the alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.
- Authors:
-
- National Energy Technology Lab. (NETL), Albany, OR (United States)
- Publication Date:
- Research Org.:
- National Energy Technology Lab. (NETL), Albany, OR (United States)
- Sponsoring Org.:
- USDOE Office of Fossil Energy (FE)
- OSTI Identifier:
- 1225775
- Report Number(s):
- CONTR-PUB-133
Journal ID: ISSN 0022-2461; PII: 8885
- Grant/Contract Number:
- FE0004000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Science
- Additional Journal Information:
- Journal Volume: 50; Journal Issue: 9; Journal ID: ISSN 0022-2461
- Publisher:
- Springer
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Tafen, De Nyago. First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys. United States: N. p., 2015.
Web. doi:10.1007/s10853-015-8885-4.
Tafen, De Nyago. First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys. United States. https://doi.org/10.1007/s10853-015-8885-4
Tafen, De Nyago. Sat .
"First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys". United States. https://doi.org/10.1007/s10853-015-8885-4. https://www.osti.gov/servlets/purl/1225775.
@article{osti_1225775,
title = {First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys},
author = {Tafen, De Nyago},
abstractNote = {The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni89.4Fe10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of the alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.},
doi = {10.1007/s10853-015-8885-4},
journal = {Journal of Materials Science},
number = 9,
volume = 50,
place = {United States},
year = {Sat Feb 14 00:00:00 EST 2015},
month = {Sat Feb 14 00:00:00 EST 2015}
}
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Diffusion and thermal stability of hydrogen in ZnO
journal, March 2008
- Bang, Junhyeok; Chang, K. J.
- Applied Physics Letters, Vol. 92, Issue 13
Energetics of hydrogen impurities in aluminum and their effect on mechanical properties
journal, January 2002
- Lu, Gang; Orlikowski, Daniel; Park, Ickjin
- Physical Review B, Vol. 65, Issue 6
A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975
- Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L.
- Journal of Computational Physics, Vol. 17, Issue 1
Diffusion of Hydrogen in Nickel Based Alloys
journal, January 1989
- Yamakawa, K.; Hohler, B.; Kronmüller, H.
- Physica Status Solidi (a), Vol. 111, Issue 1
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Introduction to the Kinetic Monte Carlo Method
book, January 2007
- Voter, Arthur F.
- Radiation Effects in Solids
Effect of environment on the brittle-to-ductile transition of pre-cracked NiAl single and polycrystals
journal, February 1995
- Bergmann, G.; Vehoff, H.
- Materials Science and Engineering: A, Vol. 192-193
Lattice parameters of Ni(γ), Ni3Al(γ') and Ni3Ga(γ') solid solutions with additions of transition and B-subgroup elements
journal, June 1985
- Mishima, Yoshinao; Ochiai, Shouichi; Suzuki, Tomoo
- Acta Metallurgica, Vol. 33, Issue 6
Diffusion of hydrogen in F.C.C. alloys of nickel with iron
journal, October 1967
- Dus, R.; Smialowski, M.
- Acta Metallurgica, Vol. 15, Issue 10
Interstitial Atomic Diffusion Coefficients
journal, October 1949
- Wert, C.; Zener, C.
- Physical Review, Vol. 76, Issue 8
Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations
journal, October 2008
- Ramasubramaniam, A.; Itakura, M.; Ortiz, M.
- Journal of Materials Research, Vol. 23, Issue 10
Ab initio molecular dynamics for open-shell transition metals
journal, November 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 48, Issue 17
Characterization of large alloy single crystals by neutron diffraction
journal, January 1967
- Ng, S. C.; Brockhouse, B. N.; Hallman, E. D.
- Materials Research Bulletin, Vol. 2, Issue 1
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
On the effect of hydrogen on plastic instabilities in metals
journal, May 2003
- Liang, Y.; Sofronis, P.; Aravas, N.
- Acta Materialia, Vol. 51, Issue 9
Diffusion of , , and in Single-Crystal Ni and Cu
journal, July 1971
- Katz, L.; Guinan, M.; Borg, R. J.
- Physical Review B, Vol. 4, Issue 2
Prediction of Hydrogen Flux Through Sulfur-Tolerant Binary Alloy Membranes
journal, January 2005
- Kamakoti, P.
- Science, Vol. 307, Issue 5709
Hydrogen-storage materials for mobile applications
journal, November 2001
- Schlapbach, Louis; Züttel, Andreas
- Nature, Vol. 414, Issue 6861
Achieving optimum hydrogen permeability in PdAg and PdAu alloys
journal, November 2006
- Sonwane, Chandrashekhar G.; Wilcox, Jennifer; Ma, Yi Hua
- The Journal of Chemical Physics, Vol. 125, Issue 18
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Hydrogen induced grain boundary fracture in high purity nickel and its alloys—Enhanced hydrogen diffusion along grain boundaries
journal, March 1988
- Kimura, A.; Birnbaum, H. K.
- Acta Metallurgica, Vol. 36, Issue 3
High-precision sampling for Brillouin-zone integration in metals
journal, August 1989
- Methfessel, M.; Paxton, A. T.
- Physical Review B, Vol. 40, Issue 6
Ab initio lattice-gas modeling of interstitial hydrogen diffusion in CuPd alloys
journal, January 2005
- Kamakoti, Preeti; Sholl, David S.
- Physical Review B, Vol. 71, Issue 1
Island Nucleation in Thin-Film Epitaxy: A First-Principles Investigation
journal, June 2000
- Fichthorn, Kristen A.; Scheffler, Matthias
- Physical Review Letters, Vol. 84, Issue 23
Diffusion of interstitial hydrogen into and through bcc Fe from first principles
journal, August 2004
- Jiang, D. E.; Carter, Emily A.
- Physical Review B, Vol. 70, Issue 6
Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel
journal, April 2008
- Wimmer, Erich; Wolf, Walter; Sticht, Jürgen
- Physical Review B, Vol. 77, Issue 13