Self-diffusion in the hexagonal structure of Zirconium and Hafnium: computer simulation studies

Ruiz, D.H.; Gribaudo, L.M.; Monti, A. M.

doi:10.1590/s1516-14392005000400012

Cited by 16 publications

(1 citation statement)

References 19 publications

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“…Beryllium at room temperature (α-Be) is a HCP crystal structure with the c/a ratio of 1.568, which possesses a strong anisotropic feature. Some experiments and simulations have been carried out to study diffusion behaviors of self-interstitial atom (SIA) in different HCP metals [6][7][8][9][10][11][12][13][14][15]. These results indicate that the anisotropic feature of SIA diffusion coefficients in HCP metals at room temperature is closely related to their c/a ratios, in which diffusion coefficient component of the basal plane in Mg (c/a = 1.623) [6], Zr (c/a = 1.593) [7] and Ti (c/a = 1.587) [16] is faster than that of the c-axis, in contrast to that in Zn (c/a = 1.856) [6,8].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics insights on the self-interstitial diffusion in α-Beryllium

Wang,

Jin,

Wang

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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Beryllium has some unique properties and plays a key role in many special applications. However, Beryllium (α-Be) is of close-packed hexagonal (HCP) crystal structure, which has a strong anisotropic feature and limits its applications. In this work, diffusion behaviors of the self-interstitial atom (SIA) in α-Be at the temperature of 300–1100 K are studied using molecular dynamics simulations. It is observed that the diffusion mechanisms are not only dominated by the SIA jumps among the BO and BS sites on the basal plane, but also by the jumps among the C and O sites along the c-axis, which strongly depend on temperature. Diffusion behaviors of SIA can be divided into two stages with the temperature of 300–800 K and 800–1100 K, respectively, in which diffusion coefficient component of the c-axis (D c) is higher than that of the basal plane (D b) at first and then becomes closer to the D b after 800 K, in consistent with diffusion mechanisms. When the temperature rises from 300 K to 1100 K, the total diffusion coefficient of SIA (D t) increases gradually from 0.34 × 10−4 cm2 s−1 to 1.13 × 10−4 cm2 s−1. With the temperature increasing from 300 K to 1100 K, the anisotropy factor (η = D c /D b) of SIA diffusion drastically decreases from 1.76 to 1.01 in α-Be, while the η increases from 0.21 to 0.70 in α-Zr with the temperature from 500 K to 1100 K.

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