Abstract
Investigation of diffusion process in Ni-based alloy is a problem of high relevance in the area of understanding corrosion behavior. We explored the use of a combined approach consisting of density functional theory to compute migration barriers and Kinetic Monte Carlo method to evaluate hard to measure tracer diffusion coefficients. A major challenge in the implementation is the need to find one by one the rate constants for each diffusion process that can occur in the alloy. To overcome this, a pair interaction model was utilized to evaluate the influence of local environment on the kinetic parameters. Previous application of this approach yielded self-diffusion coefficients in pure Ni and the tracer diffusivity of dilute Al in the Ni host that are in good agreement with available experiments. The method was extended to examine oxygen diffusivity in pure Ni and the results show good agreement with values obtained using electrochemical and potentiometric techniques. The presence of Al was found to have a dragging effect on the mobility of oxygen.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
M.P. Brady, I.G. Wright, and B. Gleeson, “Alloy design strategies for promoting protective oxide-scale formation,” JOM, 52 (1) (2000), 16–21.
A.H. Heauer et al., “Alumina scale formation: a new perspective,”. J. Am. Ceramic Soc, 94 (2011), S146–S153.
C.C. Battaile, “The kinetic Monte Carlo method: Foundation, implementation, and application,” Computer Methods in Applied Mechanics and Engineering, 197 (41) (2008), 3386–3398.
D.R. Alfonso and D.N. Tafen, “Simulation of Diffusion in FCC NiFe Binary Alloys Using Kinetic Monte Carlo Method,”. J. Phys Chem. C, 118 (2014), 22221–22228.
D.R. Alfonso and D.N. Tafen, “Simulation of Atomic Diffusion in the FCC NiAl System: A Kinetic Monte Carlo Study,” (Submitted to J. Phys. Chem. C, 2015).
T. Chou, K. Mallick, and R.K.P. Zia, “Non-equilibrium statistical mechanics: from a paradigmatic model to biological transport,” Reports on progress in physics, 74 (11) (2011), 116601.
A.B. Bortz, M.H. Kalos, and J.L. Lebowitz, “A new algorithm for Monte Carlo simulation of Ising spin systems,” J. Comput. Phys., 17 (1975), 10–18.
G. Kresse, J. Furthmüller, “Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set,” Comp. Mat. Sci., 6 (1996), 15–50.
M.C. Payne et al., “Iterative Minimization Techniques for Ab Initio Total-Energy Calculations: Molecular Dynamics and Conjugate Gradients,” Rev. Mod. Phys., 64 (1992), 1045.
G. Kresse and D. Joubert, “From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method,” Phys. Rev. B, 59 (1999), 1758.
G. Henkelman, B.P. Uberuaga, and H. Jónssons, “A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths,” J. Chem. Phys., 113 (2000), 9901–9904.
H. P. Scholz, (Ph.D Thesis, University of Gottingen, Goettingen, Germany, 2001).
S.P. Zholobov and M.D. Malev, “Diffusion of Oxygen in Metal During Electron Bombardment of a Surface,” Zh. Tekh. Fiz, 41 (1971), 677.
J.-W. Park and C.J. Altstetter, “The Diffusion and Solubility of Oxygen in Solid Nickel,” Metall. Trans. A, 18 (1987), 43–50.
S. Goto, K. Nomaki, and S. Koda, “Internal Oxidation of Nickel Alloys Containing a Small Amount of Chromium,” J. Japan Inst. Met., 31 (1967), 600–606.
C.B. Alcock and P. B. Brown, “Physicochemical Factors in the Dissolution of Thoria in Solid Nickel,” Metal Science, 3 (1969), 116–120.
R. Barlow, P. J. Grundy, and B. Johnson, “An Experimental Investigation of the Structure of Some Internally Oxidised Ferromagnetic Alloys,” Journal of Materials Science, 4 (1969), 359–369.
R.W. Kerr, “Solubility and Diffusivity of Oxygen in Solid Nickel,” (M.S. Thesis, The Ohio State Univesity, Columbus, OH, 1972).
G.J. Lloyd and J. W. Martin, “The Diffusivity of Oxygen in Nickel Determined by Internal Oxidation of Dilute Ni-Be Alloys,” Metal Science, 6 (1972), 7–11.
K. Badura-Gergen, H.E. Schaefer, “Thermal Formation of Atomic Vacancies in Ni3Al,” Phys. Rev. B, 56 (1997), 3032.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2015 TMS (The Minerals, Metals & Materials Society)
About this paper
Cite this paper
Alfonso, D.R., De Tafen, N. (2015). Predictive Simulation of Diffusion in Ni-Based Alloys Using Pair Interaction Based Kinetic Monte Carlo Method. In: Poole, W., et al. Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015). Springer, Cham. https://doi.org/10.1007/978-3-319-48170-8_13
Download citation
DOI: https://doi.org/10.1007/978-3-319-48170-8_13
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-48612-3
Online ISBN: 978-3-319-48170-8
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)