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

Kang, Chul Hyung; Wang, Qingyu; Shao, Lin

doi:10.1016/j.jnucmat.2016.12.015

Cited by 15 publications

(6 citation statements)

References 36 publications

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“…Most of these studies are limited to zero-strain conditions. For 1~3 SIAs, <110> configuration is observed during migration, for temperatures less than 500 K [10]. The migration energies of 1~3 SIAs calculated in the present study are comparable with the other studies in Table 1.…”

Section: Resultssupporting

confidence: 90%

“…Most of these studies are limited to zero-strain conditions. For 1~3 SIAs, <110> configuration is observed during migration, for temperatures less than 500 K [10]. 1-SIA dumbbell prefer to have <111> configuration with [100] strain direction under 3 % strain.…”

Section: Resultsmentioning

confidence: 99%

“…The kinetics of iron defects are needed for multiscale modeling of defect evolution for the reactor applications. There are few studies that investigated the effect of stress on the defect clusters generation in the onset stage of displacement cascade formation and evolution [10] while there are other simulation studies considered the free stress application [3]. Ab-initio calculations were employed to investigate the stability of single self-interstitial atom (SIA) in alpha Fe under external deformation [11].…”

Section: Introductionmentioning

confidence: 99%

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Iron Interstitial Defects Stability: Under the Uniaxial Stress Effect

Banisalman

Oda²

2018

Cumhuriyet Science Journal

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Understanding of defect kinetics under stress fields is important for multiscale modeling of nuclear materials degradation. By means of molecular dynamics (MD) simulation, the formation and migration energies were evaluated for self-interstitial atom (SIA) and SIA clusters (1~3 interstitials) in alpha Fe. Effects of 0~3% uniaxial tensile [100] strains were tested for SIAs of <110> and <111> dumbbell configurations. Regarding the stability, the <111> dumbbell configurations becomes more stabilized at larger strains and larger clusters. For the mobility, the diffusion of single SIA defects under tensile stresses were traced. Under the free-strain condition, the diffusivity of the SIA clusters has a gradual transition from three dimensional (3D) to one dimensional (1D) at saturated strain. The 1D transition was observed for large clusters and large strain while the 3D transition was for small clusters and lower strains and presented mainly for the <110> SIA alignment configuration. Under the tensile stress and for small clusters, diffusivity enhancement is bigger at a higher temperature. However, the temperature effect was small for larger clusters. These effects of strain fields can be explained by elastic interaction between defects and applied stress fields.

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Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Iron Interstitial Defects Stability: Under the Uniaxial Stress Effect

Banisalman

Oda²

2018

Cumhuriyet Science Journal

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“…All these mechanisms assume thermodynamic equilibrium conditions and some precursors. Stimulations like stress 22 , temperature 9 , and impurities (carbon 17 , chromium 11 , helium 23 , etc) could change the relative stability of <100> over <111> clusters, and the rate of reaction or transformation, but not enough to explain their common occurrence of <100> loops under irradiation 17 . Nevertheless, all these proposed mechanisms require a long time (i.e.…”

Section: Introductionmentioning

confidence: 99%

Shockwave generates < 100 > dislocation loops in bcc iron

et al. 2018

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The formation mechanism of < 100 > interstitial dislocation loops in ferritic steels stemming from irradiation remains elusive, as their formations are either too short for experiments, or too long for molecular dynamics simulations. Here, we report on the formation of both interstitial and vacancy dislocation loops in high energy displacement cascades using large-scale molecular dynamics simulations with up to 220 million atoms. Riding the supersonic shockwave generated in the cascade, self-interstitial atoms are punched out to form < 100 > dislocation loops in only a few picoseconds during one single cascade event, which is several orders of magnitude faster than any existing mechanisms. The energy analysis suggests that the formation of the interstitial loops depends on kinetic energy redistribution, where higher incidence energy or larger atom mass could improve the probability of the direct nucleation of interstitial dislocation loops.

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“…This strain effect extends to the size of defect clusters [12,14]. Additional defect property regarding threshold displacement energy [15,16], formation [17] and migration energy [18] can also be modified.…”

Section: A U T H O R Accepted Manuscript I Introductionmentioning

confidence: 99%

Revealing the Strain Effect on Radiation Response of Amorphous–Crystalline Cu-Zr Laminate

Jin

Cao

2019

JOM

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Nanocrystalline materials containing amorphous intergranular films (AIFs) exhibit excellent mechanical properties, radiation resistance, and thermal stability, which may serve as promising candidate materials in advanced nuclear energy systems. Here, we aim to unveil the effect of mechanical stress on the radiation damage behavior of the AIF systems. Based on a bi-crystal Cu system with Zr-doped AIFs, we use molecular dynamics to simulate the radiation process, and examine the AIF sink efficiency, defect propensity, defect size distribution, and Zr mixing under uni-axial and hydrostatic strain conditions.We found the sink efficiency of the glue-like AIFs is not compromised with the applied strains. The anisotropy resulting from the intrinsic microstructure and elastic deformation leads to distinct radiation response, where extension (contraction) of the structure perpendicular to AIFs increases (decreases) vacancy density. The strain dependent defect density, along with the cluster size distributions can be interpreted from variations in defect formation energy and anisotropic defect diffusion. Finally, the Zr mixing induced by collision cascades is found insensitive to the mechanical strains. These findings provide meaningful information towards understanding the stress effect on the radiation response of AIF systems.

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

Cited by 15 publications

References 36 publications

Iron Interstitial Defects Stability: Under the Uniaxial Stress Effect

Iron Interstitial Defects Stability: Under the Uniaxial Stress Effect

Shockwave generates < 100 > dislocation loops in bcc iron

Revealing the Strain Effect on Radiation Response of Amorphous–Crystalline Cu-Zr Laminate

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