Temperature dependence and anisotropy of self- and mono-vacancy diffusion in α-Zr

Wen, Haohua; Woo, C.H.

doi:10.1016/j.jnucmat.2011.10.012

Cited by 30 publications

(24 citation statements)

References 40 publications

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“…The computed ratio between diffusion coefficients parallel and perpendicular to the c-axis at 1100 K is 0.74. The computed diffusional anisotropy D axial /D basal , and also its temperature dependence, are in good agreement with the results of Wen and Woo [52]. Hood et al reported an experimental value of 0.53 for self-diffusion determined by a tracer method [8].…”

Section: Vacanciessupporting

confidence: 86%

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Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

Christensen¹,

Wolf²,

Freeman³

et al. 2015

Journal of Nuclear Materials

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Section: Vacanciessupporting

confidence: 86%

“…[41]. Wen and Woo performed a refined (from [49]) computational study of vacancy diffusion in Zr calculating free energies and attempt frequencies using the thermodynamic integration method with data obtained from MD simulations based on the MA potential [52]. They found that vacancy diffusion anisotropy is much smaller than that of the SIA.…”

Section: Vacanciesmentioning

confidence: 99%

Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

Christensen¹,

Wolf²,

Freeman³

et al. 2015

Journal of Nuclear Materials

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“…In the present paper, we focus on the migration of self-interstitial atoms (SIAs) in Zr. It is believed that the anisotropic migration of SIAs and vacancies, which can be produced by irradiation of energetic neutrons and ions as well as electrons, play essential roles in explaining the irradiation growth in Zr [3][4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

“…Simulation studies relevant to the migration behavior of SIAs in Zr have been reported by a number of groups using ab initio modeling or molecular dynamics [3,6,[9][10][11][12][13][14][15][16][17][18]. The most recent ab initio modeling showed that, in contrast to the symmetric octahedral configuration predicted earlier [12,19], the lowest-energy SIA configuration should be the low-symmetric basal octahe- * Electronic address: qhou@scu.edu.cn dral (BO) configuration [15][16][17]20].…”

Section: Introductionmentioning

confidence: 99%

“…The jump frequencies can be calculated according to the formalism of the transition state theory of Vineyard [23], in which the potential surface is assumed to be harmonic in the neighboring region of local minimum and saddle points. At high temperatures, the anharmonicity of the potential surface may influence the calculated jump frequencies [3]. Thus, comparatively, molecular dynamic (MD) simulations provide a more intuitive approach to calculate the SIA diffusion coefficients or jump frequencies.…”

Section: Introductionmentioning

confidence: 99%

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On the fraction-dimension migration of self-interstitials in zirconium

Zhong¹,

Ma²,

Fu³

et al. 2015

Preprint

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Molecular dynamic simulations were conducted to study the self-interstitial migration in zirconium. By defining the crystal lattice point, at which more than one atom fall in the Wigner-Seitz cell of the lattice point, for the location of interstitial atoms (LSIA), three types of events were identified for LSIA migration: the jump remaining in one 1120 direction (ILJ), the jump from one 1120 to another 1120 direction in the same basal plane (OLJ) and the jump from one basal plane to an adjacent basal plane (OPJ). The occurrence frequencies of the three types were calculated. ILJ was found to be the dominant event in the temperature range (300K to 1200K), but the occurrence frequencies of OLJ and OPJ increased with increasing temperature. Although the three types of jumps may not follow Brownian and Arrhenius behavior, on the whole, the migration of the LSIAs tend to be Brownian-like. Moreover, the migration trajectories of LSAs in the hcp basal-plane are not what are observed if only conventional one-or two-dimensional migrations exist; rather, they exhibit the feature we call fraction-dimensional. Namely, the trajectories are composed of line segments in 1120 directions with the average length of the line segments varying with the temperature. Using Monte Carlo simulations, the potential kinetic impacts of the fraction-dimensional migration, which is measured by the average number of lattice sites visited per jump event (denoted by nSP E ), was analyzed. The significant differences between the nSP E value of the fraction-dimensional migration and those of the conventional one-and two-dimensional migrations suggest that the conventional diffusion coefficient, which cannot reflect the feature of fraction-dimensional migration, cannot give an accurate description of the underlying kinetics of SIAs in Zr. This conclusion may not be limited to the SIA migration in Zr and could be more generally meaningful for situations in which the low dimensional migration of defects has been observed.

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Atomic self-diffusion anisotropy of HCP metals from first-principles calculations

Zhang

Spiridonova

Kulkova

et al. 2017

Computational Materials Science

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Temperature dependence and anisotropy of self- and mono-vacancy diffusion in α-Zr

Cited by 30 publications

References 40 publications

Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

On the fraction-dimension migration of self-interstitials in zirconium

Atomic self-diffusion anisotropy of HCP metals from first-principles calculations

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