Small interstitials clusters migration in bcc metals: A Molybdenum model

Pasianot, R.C.; Ramunni, V.P.

doi:10.1016/j.commatsci.2010.03.033

Cited by 3 publications

(1 citation statement)

References 28 publications

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“…Many previous studies have been performed to understand diffusion mechanisms and obtain defect kinetics of SIAs and SIA clusters in α-Fe and other metals [1,2,5,6,[8][9][10][11][27][28][29][30][31][32][33]. All these studies are limited to zero-strain conditions.…”

Section: Resultsmentioning

confidence: 99%

Kinetics of interstitial defects in α-Fe: The effect from uniaxial stress

Kang

Wang

Shao

2017

Journal of Nuclear Materials

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Understanding defect kinetics in a stress field is important for multiscale modeling of materials degradation of nuclear materials. By means of molecular dynamics and molecular statics simulations, we calculate formation and migration energies of self-interstitial atoms (SIA) and SIA clusters (up to size of 5 interstitials) in alpha Fe and identify their stable configurations under uniaxial tensile strains. By applying uniaxial stress along [111], <111> oriented single SIA defects become more stable than <110> oriented SIA, which is opposite to stress-free condition. Diffusion of single SIA defects under [111] tensile stress is facilitated along [111] direction and the diffusion becomes one dimensional (1D). For SIA clusters, their diffusion under zero stress has gradual transition from three dimensional (3D) for small clusters to one dimensional (1D) for large clusters. Under the tensile stress along [111], the 3D to 1D transition is accelerated. For large SIA clusters, the stress effect is quickly saturated with less diffusivity enhancement in comparison with small SIA clusters.

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