Role of atomic structure on grain boundary-defect interactions in Cu

Bai, Xian-Ming; Vernon, Louis J.; Hoagland, R. G.; Voter, Arthur F.; Nastasi, M.; Uberuaga, Blas P.

doi:10.1103/physrevb.85.214103

Cited by 116 publications

(78 citation statements)

References 33 publications

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“…In a minimum energy GB, there cannot be any negative point defect energies. It may therefore be expected that studies that did not minimize GB energy with respect to number of atoms may have inadvertently generated high-energy GBs [32,62]. However, in some cases, the lowest energy GB structures might not be the ones of interest, e.g., when investigating far from equilibrium states [35,87,88].…”

Section: Discussionmentioning

confidence: 99%

“…Similarly, Von Alfthan and Sutton [30] showed that finding the lowest energy states of general GBs in Si often requires removing or adding atoms. Bai et al studied loading of radiation-induced interstitials into Cu GBs and assessed its effect on recombination reactions with vacancies [31,32]. In a study of two R5h100iGBs in Cu interacting with reservoirs of atoms, Frolov et al showed that GBs may undergo structural phase transitions [33].…”

Section: Motivationmentioning

confidence: 99%

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Non-coherent Cu grain boundaries driven by continuous vacancy loading

Demkowicz

2015

J Mater Sci

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We use atomistic modeling to study the response of three non-coherent grain boundaries (GBs) in Cu to continuous loading with vacancies. Our simulations yield insights into the structure and properties of these boundaries both near and far from thermal equilibrium. We find that GB energies vary periodically as a function of the number of vacancies introduced. Each GB has a characteristic minimum energy state that recurs during continuous vacancy loading, but in general cannot be reached without removing atoms from the boundary. There is no clear correlation of GB energies with GB specific excess volumes or stresses during vacancy loading. However, GB stresses increase monotonically with specific excess volumes. Continuous vacancy loading gives rise to GB migration and shearing, despite the absence of applied loads. Successive vacancies introduced into some of the boundaries accumulate at the cores of what appear to be generalized vacancy dislocation loops. We discuss the implications of these findings for our understanding of grain boundary sink efficiencies under light ion irradiation.

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Section: Discussionmentioning

confidence: 99%

Section: Motivationmentioning

confidence: 99%

Non-coherent Cu grain boundaries driven by continuous vacancy loading

Demkowicz

2015

J Mater Sci

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“…Interactions of defects with GBs have been investigated extensively using classical molecular dynamics (MD) simulations performed on nanocrystalline or bi-crystal samples [14][15][16][17][18][19][20][21][22][23][24][25][26][27] . While these studies provided significant insights into several aspects of cascade-GB interaction, the time scales simulated here mostly capture the primary damage, which occurs between a few tens of a picosecond to a nanosecond at the most, following the damage initiation.…”

Section: Introductionmentioning

confidence: 99%

“…al. 20,27 employed a temperature accelerated dynamics (TAD). However, the phenomenon of RIA occurs over much longer time scales (from minutes to several years) 28 and these time scales are generally inaccessible to MD or TAD.…”

Section: Introductionmentioning

confidence: 99%

Role of recombination kinetics and grain size in radiation-induced amorphization

2012

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Using a rate theory model for a generic one-component material we investigated interactions between grain size and recombination kinetics of radiation-induced defects. Specifically, by varying parametrically non-dimensional kinetic barriers for defect diffusion and recombination, we determined the effect of these parameters on the shape of the dose to amorphization vs. temperature curves. We found that whether grain refinement to the nanometer regime improves or deteriorates radiation resistance of a material, depends on the barriers to defect migration and recombination, as well as on the temperature for the intended use of the material. We show that the effects of recombination barriers and of grain refinement can be coupled to each other to produce a phenomenon of interstitial starvation. In interstitial starvation a significant number of interstitials annihilate at the grain boundary leaving behind unrecombined vacancies, which in turn amorphize the material. The same rate theory model with material specific parameters was used to predict the grain size dependence of the critical amorphization temperature in SiC. Parameters for the SiC model were taken from ab initio calculations. We find that the fine grained SiC has a lower radiation resistance when compared to the polycrystalline SiC due to the presence of high energy barrier for recombination of carbon Frenkel pairs and due to the interstial starvation phenomenon.

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“…As previously mentioned, nanostructured materials (high GB density) are considered as "self-healing" materials under certain circumstances [46], due to the enhanced annihilation of FPs at GBs, as reported for Cu [178,179], Cu-Nb interfaces [180] and W [181]. Indeed, the effect is rather general in metals [47,48].…”

Section: Discussionmentioning

confidence: 81%

Object kinetic Monte Carlo simulations of irradiated tungsten for nuclear fusion reactors

Alberdi¹

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Role of atomic structure on grain boundary-defect interactions in Cu

Cited by 116 publications

References 33 publications

Non-coherent Cu grain boundaries driven by continuous vacancy loading

Non-coherent Cu grain boundaries driven by continuous vacancy loading

Role of recombination kinetics and grain size in radiation-induced amorphization

Object kinetic Monte Carlo simulations of irradiated tungsten for nuclear fusion reactors

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