Study of Niobium Diffusion and Clusterization in hcp Zr-Nb Dilute Alloys

Abstract:

We perform atomistic simulations aimed on study of diffusion of constituents and niobium precipitation in hcp Zr-Nb. We report diffusivities of Zr and Nb in hcp Zr-Nb alloys computed for the models containing up to 5 at.% of niobium. The calculated diffusivity of niobium rises with increase of its content in the alloy. The simulations also show that for a studied concentration range addition of niobium slightly enhances self-diffusion of zirconium in the alloys. The work is also devoted to description of niobium incorporation and clusterization in hcp zirconium. It is confirmed that for a single niobium atom incorporated in hcp zirconium lattice the octahedral position is the most favorable. We estimated the energy describing niobium cluster formation in pure hcp zirconium. According to the simulation results, we can suggest that the minimum niobium cluster size that can be expected in hcp Zr corresponds to about 80 atoms.

• Periodical: Defect and Diffusion Forum (Volume 375)
• Pages: 167-174
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.375.167
• Online since: May 2017
• Authors: Daria Smirnova*, Sergey Starikov
• Keywords: Diffusion, Molecular Dynamics, Niobium, Precipitates, Zirconium

References

[1] M.R. Tonks, D. Andersson, S.R. Phillpot, Y. Zhang, R. Williamson, C.R. Stanek, B.P. Uberuaga, S.L. Hayes, Mechanistic materials modeling for nuclear fuel performance, Annals of nuclear energy 105 (2017) 11-24.

DOI: 10.1016/j.anucene.2017.03.005

[2] H.L. Yang, Y. Matsukawa, S. Kano, Z.G. Duan, K. Murakami, H. Abe, Investigation on microstructural evolution and hardening mechanism in dilute Zr-Nb binary alloys, Journal of Nuclear Materials 481 (2016) 117-124.

DOI: 10.1016/j.jnucmat.2016.09.016

[3] D. Khatamian, Solubility and partitioning of hydrogen in metastable Zr-based alloys used in the nuclear industry, Journal of Alloys and Compounds 293–295 (1999) 893–899.

DOI: 10.1016/s0925-8388(99)00388-6

[4] R. Montgomery, C. Tomé, W. Liu, A. Alankar, G. Subramaniane, C. Stanek, Use of multiscale zirconium alloy deformation models in nuclear fuel behavior analysis, Journal of Computational Physics 328 (2017) 278–300.

DOI: 10.1016/j.jcp.2016.09.051

[5] D.E. Smirnova, S.V. Starikov, An interatomic potential for simulation of Zr-Nb system, Computational Materials Science 129 (2017) 259–272.

DOI: 10.1016/j.commatsci.2016.12.016

[6] G.S. Was, J.P. Wharry, B. Frisbie, B.D. Wirth, D. Morgan, J.D. Tucker, T.R. Allen, Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys, Journal of Nuclear Materials 411 (2011) 41-50.

DOI: 10.1016/j.jnucmat.2011.01.031

[7] S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117 (1995) 1-19.

[8] J. Li, Modelling Simul. Mater. Sci. Eng. 11 (2003) 173.

[9] J. Horváth, F. Dyment, H. Mehrer, Anomalous self-diffusion in a single crystal of alpha-zirconium, Journal of Nuclear Materials 126 (3) (1984) 206–214.

DOI: 10.1016/0022-3115(84)90030-8

[10] G.M. Hood, H. Zhou, R.J. Schultz, N. Matsuura, J.A. Roy, J.A. Jackman, Self- and Hf diffusion in a-Zr and in dilute, Fe-free Zr(Ti) and Zr(Nb) alloys, Defect Diffus. Forum 143–147 (1997) 49–54.

DOI: 10.4028/www.scientific.net/ddf.143-147.49

[11] T. Lundy, Diffusion in body-centered cubic metals zirconium, vanadium, niobium, and tantalum (thesis), report ORNL-3617 (1964), Tech. rep.

DOI: 10.2172/4059601

[12] M.I. Mendelev, B.S. Bokstein, Molecular dynamics study of selfdiffusion in Zr, Phil. Mag. 90 (5) (2010) 637.

[13] G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B. 54 (16) (1996) 11169.

DOI: 10.1103/physrevb.54.11169

[14] H.J. Monkhorst, J.D. Pack, Special points for brillouin-zone integrations, Phys. Rev. B 13 (1976) 5188–5192.

DOI: 10.1103/physrevb.13.5188

[15] G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projectoraugmented wave method, Phys. Rev. B 59 (3) (1999) 1758–1775.

DOI: 10.1103/physrevb.59.1758

[16] C. Domain, Ab initio modelling of defect properties with substitutional and interstitials elements in steels and Zr alloys, Journal of Nuclear Materials 351 (2006) 1–19.

DOI: 10.1016/j.jnucmat.2006.02.025

[17] A. Seko, S.R. Nishitani, I. Tanaka, H. Adachi, E.F. Fujita, First-principles calculation on free energy of precipitate nucleation, Computer Coupling of Phase Diagrams and Thermochemistry 28 (2004) 173–176.

DOI: 10.1016/j.calphad.2004.07.003