Atomistic simulations to study the effect of helium nanobubble on the shear deformation of nickel crystal

Sharma, Abhinav Kumar; Sharma, Saurabh; Singh, Sandeep Kumar; Parashar, Avinash

doi:10.1016/j.jnucmat.2021.153245

Cited by 21 publications

(4 citation statements)

References 42 publications

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“…Morse interatomic potential [49] is used in the development of helium clusters within the nickel matrix. The validation of the force field has already been performed in our previous works [15].…”

Section: Modeling Detailsmentioning

confidence: 99%

“…The study of these impurities, namely helium bubbles in bulk or at grain boundaries, is a very active area of research. The lifetime of the components of nuclear reactors undergoes significant reduction due to the evolution of helium gas over long periods of time [9][10][11][12][13][14][15]. The efficient thermal transport properties of Ni have been under investigation for many years [16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

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Effect of helium on thermal transport properties in single- and bi-crystals of Ni: a study based on molecular dynamics

Sharma,

Parashar

2023

J. Phys. D: Appl. Phys.

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Nuclear structures are prone to irradiation induced defects that makes them susceptible to alternation in mechanical and thermal properties. Transmutation of Ni to insoluble He atoms are considered responsible for the embrittlement in Ni. Helium bubbles are considered responsible for the deterioration of mechanical and thermal properties of the Ni crystal, which needs to be studied in detail to predict the lifespan of the ageing nuclear structures. Aim of this article is to study the effect of helium on the thermal transport phenomenon in single and bi-crystals of Ni. Molecular dynamics-based simulations in conjunction with hybrid force field was performed to study the effect of helium bubble on the thermal transport phenomenon in Ni crystal. These simulations were further extended to study the effect of symmetrical tilt grain boundaries (STGB) in conjunction with doping of helium atoms on the thermal transport phenomenon in bicrystal Ni. The effect of helium concentration in the bubble significantly alters the thermal transport in single crystal Ni. The STGB configuration also introduces interfacial thermal resistance as a function of mis-orientation angle. The helium doped grain boundaries further increases the resistance to phonon movement and increases Kapitza resistance. The increase in Kapitza resistance was more dominant in higher mis-orientation angle grain boundaries.

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Section: Modeling Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effect of helium on thermal transport properties in single- and bi-crystals of Ni: a study based on molecular dynamics

Sharma,

Parashar

2023

J. Phys. D: Appl. Phys.

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“…In this procedure, 40 bins were constructed in the shock direction, as explained in the referred article [20,22,54,56]. To detect and quantify dislocations, twin boundaries, and stacking faults in the deformed structures, adaptive common neighbor analysis (a-CNA) [57] in association with the dislocation extraction algorithm (DXA) [58,59] was used. Kinchin and Pease [60] developed an elementary model to calculate displacement per atom (DPA) in a given structure subjected to irradiation.…”

Section: Modelling and Simulation Detailsmentioning

confidence: 99%

Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys

Singh,

Parashar

2023

Phys. Scr.

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In this article, molecular dynamics simulations were performed to study the effect of irradiation damage on the tensile and shock compression behaviour of multi-elemental alloys (medium and high entropy alloys). These simulations were divided into three broad stages; in the first section, a displacement cascade was generated in the simulation box using primary knock-on atoms (PKA) with kinetic energy in the range of 0.25 to 2 keV. In the second stage, the same defected crystal was subjected to tensile loading to study the deformation mechanism of multi-elemental alloys containing these irradiation-induced defects. In the last stage, tensile loading was replaced by ultrashort shock pulse loading. Irradiation damage significantly alters the tensile strength of Fe-Ni-Co-Cr-Cu and Fe-Ni-Cr alloys. The primary deformation governing mechanism is the spatial distribution of stacking faults and partial dislocations during deformation. Lattice distortion reduces the tensile strength of multi-elemental alloys compared to A-atom configurations. In shock loading, the shock resistance capability of irradiated Fe-Ni-Co-Cr-Cu was better than Fe-Ni-Cr alloy. Lattice distortion in random multi-elemental alloys helps in mitigating the shock propagation.

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“…Molecular dynamics (MD) methods can be employed to study not only the macroscopic physical properties but also the microscopic behavior of atoms in materials [36][37][38][39]. In the present work, MD models are tried to be established for both bulk and GB diffusion in CoCrFeMnNi alloy, and the atomic self-diffusion within the interior of grains and stationary characteristics on GBs are calculated to enlarge understanding of diffusive behavior in HEAs.…”

Section: Introductionmentioning

confidence: 99%

Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics

Fan

Zhang²

2023

Phys. Scr.

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A series of calculations on the self-diffusion behavior of high entropy CoCrFeMnNi alloy were carried out using molecular dynamics methods. By computing both vacancy formation energy and atomic migration energy of the constituent elements in the alloy, the diffusional activation energy of each element is obtained, and the self-diffusion coefficients for bulk diffusion were calculated, with the values exhibiting close to of experiments. A model for structures of symmetrically tilted grain boundary is established, with Σ9 and Σ27 grain boundaries studied based on the coincidence site lattice theory. Measured by the full width at half maxima of the radial distribution function, it is found that the grain boundaries with low index are more ordered than those with high plane index, and the atom fluctuation occurred in the low-indexed grain boundaries is less intensively and sensitively to temperature change. Meanwhile, the diffusion coefficients of ordered grain boundaries are generally smaller than those of disordered grain boundaries. Compared with the experimental values of grain boundary diffusion, the diffusion activation energy of configured grain boundaries from coincidence site lattice is smaller than that of normal large-angle grain boundaries.

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Atomistic simulations to study the effect of helium nanobubble on the shear deformation of nickel crystal

Cited by 21 publications

References 42 publications

Effect of helium on thermal transport properties in single- and bi-crystals of Ni: a study based on molecular dynamics

Effect of helium on thermal transport properties in single- and bi-crystals of Ni: a study based on molecular dynamics

Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys

Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics

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