Atomic mechanisms of high-speed migration of symmetric tilt grain boundaries in nanocrystalline Ni

Zolnikov, Konstantin; Крыжевич, Д. С.; Korchuganov, A. V.

doi:10.22226/2410-3535-2019-2-197-201

Cited by 26 publications

(6 citation statements)

References 22 publications

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“…The peculiarities of the drug molecule adsorption in the slit-shaped nanopores were studied within the framework of the molecular dynamics approach [12][13][14][15][16]. The distance between the nanopore walls ranged from 10 to 50 nm.…”

Section: Methodsmentioning

confidence: 99%

Simulation of benzylpenicillin molecule distribution in slit-shaped Si nanopores

et al. 2019

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A molecular dynamics study of the behavior of benzylpenicillin molecules in slit-shaped nanopores was carried out. A model silicon material with a pore size from 10 to 50 nm was chosen as a nanoporous structure. The interaction between benzylpenicillin molecules was described by a pair potential, built on the basis of modelling the molecule behavior by all-atom force fields. It was shown that an adsorbed layer of benzylpenicillin molecules is formed near the pore walls. With a decrease in the pore size, the maximum density of molecules in the adsorbed layer decreases, while the fraction of adsorbed molecules in the whole pore increases.

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Section: Methodsmentioning

confidence: 99%

Simulation of benzylpenicillin molecule distribution in slit-shaped Si nanopores

et al. 2019

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“…In [2,3], for example, the authors come to the conclusion that the main mechanism of migration of the tilt boundaries is the climbing of grain boundary dislocations. The cooperative climb of dislocations was likely took place during high-speed migration of symmetric boundaries, discovered by the authors of [4] in a computer model when shear stresses along the boundary were created in a sample.…”

Section: Introductionmentioning

confidence: 95%

Effect of carbon and oxygen impurity atoms on the migration rate of tilt boundaries in fcc metals: a molecular dynamics simulation

et al. 2019

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The effect of carbon and oxygen impurity atoms on the migration rate of tilt boundaries with the <100> and <111> misorientation axes in fcc metals Ni, Ag, Al was studied by means of the molecular dynamics method. It is shown that the introduction of impurity atoms of light elements led to a significant inhibition of the migration of grain boundaries: with the introduction of 5 % by almost an order of magnitude, 10 % -by two orders of magnitude. Carbon atoms tend to form aggregates, which, being fixed on the grain boundary, become effective stoppers that prevent the boundary moving. Oxygen atoms did not form aggregates, but because of the high values of the binding energy with the boundaries, they also effectively hampered their migration. In contrast to the formation of aggregates by carbon atoms, in the case of oxygen impurity, another effect takes place -"loosening" and an increase in the width of the boundary. For impurity atoms of carbon and oxygen, the binding energies with grain-boundary edge dislocations in the metals under consideration were calculated. The obtained values correlate well with the dependences of the grain boundary migration rate on the impurity concentration: the greatest effect of impurities on the boundary migration rate and the value of the binding energy were obtained for the Al-C system, the smallest -for Ag-O.

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“…In [2,3], for example, the authors come to the conclusion that the main mechanism of migration of the tilt boundaries is the climb of grain boundary dislocations. The cooperative climbing of dislocations likely took place during high-speed migration of symmetric boundaries, discovered by the authors of [4] in a computer model when shear stresses along the boundary were created in a sample. On the other hand, the results of [5,6], on the contrary, indirectly support the predominance of the slip mechanism of grain boundary dislocations.…”

Section: Introductionmentioning

confidence: 97%

Migration mechanism of <110> tilt boundaries in nickel

2020

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The features and migration mechanism of tilt boundaries with the misorientation axis <110> in an fcc crystal using nickel as an example were studied by the method of molecular dynamics. The dependences of the boundaries energy and the rate of their migration at a temperature of 1700 K on the misorientation angle are obtained. It is shown that the migration rate of <110> tilt boundaries under the same conditions is an order of magnitude lower than the migration rate of <111> and <100> boundaries, which is primarily due to the relatively low energy of <110> boundaries. In addition, the low-angle <110> tilt boundaries are unique compared to other tilt boundaries-grain boundary dislocations in them are ordinary perfect edge dislocations with straight cores that do not contain jogs periodically located on them, as in <111> and <100> boundaries. In <110> boundaries, as well as in <111> and <100> boundaries, there are two different sets of dislocations, but they are not always combined, as is often the case in <111> and <100> boundaries. Combined dislocations in <110> boundaries turned out to be less mobile during boundary migration than non-combined ones. An analogy of migration mechanisms of low-angle <110> boundaries with the previously considered <111> and <100> boundaries was noted. During migration, in the grain towards which the migration took place, regions of the same shape orderly rotated through the angle of misorientation were formed, the size of which depended on the distance between neighboring grain boundary dislocations.

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Atomic mechanisms of high-speed migration of symmetric tilt grain boundaries in nanocrystalline Ni

Cited by 26 publications

References 22 publications

Simulation of benzylpenicillin molecule distribution in slit-shaped Si nanopores

Simulation of benzylpenicillin molecule distribution in slit-shaped Si nanopores

Effect of carbon and oxygen impurity atoms on the migration rate of tilt boundaries in fcc metals: a molecular dynamics simulation

Migration mechanism of <110> tilt boundaries in nickel

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