Hydrogen diffusion in α-Fe under an applied 3-axis strain: A quantum manifestation

Li, X.; Gao, Chunxiao; Xiong, Xilin; Bai, Yang; Su, Yanjing

doi:10.1016/j.ijhydene.2015.06.089

Cited by 15 publications

(2 citation statements)

References 33 publications

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“…Ab-initio calculations were employed to investigate the stability and mobility of single SIA in alpha Fe under external deformation [17]. Previous studies also considered the changes of energy barrier for impurity diffusion under stress [4,16,18].…”

Section: Introductionmentioning

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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Section: Introductionmentioning

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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“…The compressive and tensile stresses have different effects on atom diffusion behaviors. The density functional theory (DFT) calculations 47 confirmed that the solution energy of the H atom in bcc-Fe increased with increasing 3-axis compressive strains, whereas the solution energy of the H atom decreased with increasing 3-axis tensile strains.…”

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confidence: 93%

Size-dependent Electrochemical Properties of Binary Solid Solution Nanoparticles

Gao

Qian

et al. 2020

J. Electrochem. Soc.

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The electrochemical properties have different or reverse trend with decreasing radius dependent on the synthetic methods and thermodynamic states of nanoparticles. Here, a size-dependent thermodynamic model was derived to describe the thermodynamic equilibrium state of binary solid solution nanoparticles. This model combined the capillary equation with the Gibbs-Duhem equation and the Butler-Volmer equation, can simultaneously analyze nanoparticle size, stresses, solute segregation and electrochemical properties in solid solution nanoparticles. Then, spherical nanoparticles of CuZn binary solid solution were studied. With decreasing CuZn nanoparticle radius, the anodic current density decreased, whereas the equilibrium potential increased, meaning that the stability was enhanced. With increasing apparent Zn concentration, the anodic current density and the equilibrium potential difference between the CuZn nanoparticle components increased, implying that the selective corrosion of Zn atoms enhanced. These results were qualitatively consistent with some experimental observations.

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The key role played by dislocation core radius and energy in hydrogen interaction with dislocations

Cui²,

Zhu

et al. 2020

Acta Materialia

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Hydrogen diffusion in α-Fe under an applied 3-axis strain: A quantum manifestation

Cited by 15 publications

References 33 publications

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

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

Size-dependent Electrochemical Properties of Binary Solid Solution Nanoparticles

The key role played by dislocation core radius and energy in hydrogen interaction with dislocations

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