MD and KMC modeling of the growth and shrinkage mechanisms of helium–vacancy clusters in Fe

Morishita, Kazunori; Sugano, R.; Wirth, Brian D.

doi:10.1016/j.jnucmat.2003.08.019

Cited by 162 publications

(117 citation statements)

References 18 publications

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“…There have been a number of quantum mechanics and molecular dynamics simulations that have examined how He and He clusters affect single crystal lattice properties and physical properties in a-Fe. [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] For instance, density functional theory (DFT) simulations have been used to show that interstitial He atoms strongly interact with vacancies and can also be trapped by interstitial atoms (binding energy of 0.3 eV). 10 Ventelon, Wirth, and Domain 24 probed the interactions between He and self-interstitial atoms (SIAs) in a-Fe and found strong binding behavior between interstitial He and SIA clusters, which corresponded with the SIA defect strain field.…”

Section: Introductionmentioning

confidence: 99%

Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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Articles you may be interested inBinding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in - The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He n V clusters and grain boundaries in bcc a-Fe. In this work, we calculated formation/binding energies for 1-8 He atoms in a monovacancy at all potential grain boundary (GB) sites within 15 Å of the ten grain boundaries selected (122106 simulations total). The present results provide detailed information about the interaction energies and length scales of 1-8 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. First, the R3(112) "twin" GB has significantly lower binding energies for all He n V clusters than all other boundaries in this study. For all grain boundary sites, the effect of the local environment surrounding each site on the He n V formation and binding energies decreases with an increasing number of He atoms in the He n V cluster. Based on the calculated dataset, we formulated a model to capture the evolution of the formation and binding energy of He n V clusters as a function of distance from the GB center, utilizing only constants related to the maximum binding energy and the length scale. V C 2014 AIP Publishing LLC.

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Section: Introductionmentioning

confidence: 99%

Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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“…However, when n/m > 1, the rapid increase of the formation energy is mainly due to the presence of He. In this way, the cluster size dependence of the formation energy of a He n V m cluster is greatly dependent on the ratio, n/m [9,23,24]. tively.…”

Section: Energetic Calculationmentioning

confidence: 98%

Interaction between helium and vacancy in plutonium by embedded atom method

Ao¹,

Wang²,

Hu³

et al. 2008

Physica Status Solidi (b)

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The formation energies of small Hen Vm clusters (n and m denote the number of He atoms and vacancy, respectively) in Pu have been calculated with molecular dynamics (MD) simulations using the embedded atom method (EAM) potential, the Morse potential and the Lennard–Jones potential for describing the interactions of Pu–Pu, Pu–He and He–He, respectively. The binding energies of an interstitial He atom, an isolated vacancy and a self‐interstitial Pu atom to a Hen Vm cluster are also obtained from the calculated formation energies of the clusters. All the binding energies mainly depend on the He‐vacancy ratio (n /m) of clusters rather than the clusters size. With the increase of the n /m ratio, the binding energies of a He atom and a Pu atom to a Hen Vm cluster decrease with the ratio, and the binding energy of a vacancy to a Hen Vm cluster increases. He atoms act as a catalyst for the formation of Hen Vm clusters. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…For the Fe-He system, modeling of helium clusters has been performed by Morishita, Wirth and co-workers (Morishita, Sugano et al 2003a;Morishita, Sugano et al 2003b) and Bringa, Wirth et al (2003)using semi-empirical potentials. In one paper, Morishita, Sugano et al (2003a) performed molecular dynamics (MD) calculations to evaluate the thermal stability of helium-vacancy clusters in Fe In another paper, Morishita, Sugano et al (2003b)have looked at dissolution of helium-vacancy clusters as a function of temperature increase using the empirical potentials for the Fe-He system.…”

Section: Kinetic Monte Carlo Simulations Of Defect Evolutionmentioning

confidence: 99%

“…In one paper, Morishita, Sugano et al (2003a) performed molecular dynamics (MD) calculations to evaluate the thermal stability of helium-vacancy clusters in Fe In another paper, Morishita, Sugano et al (2003b)have looked at dissolution of helium-vacancy clusters as a function of temperature increase using the empirical potentials for the Fe-He system. Wirth and Bringa (Wirth and Bringa 2004) have simulated the motion of one single 2He-3Vac cluster at 1000 K using the same potential system.…”

Section: Kinetic Monte Carlo Simulations Of Defect Evolutionmentioning

confidence: 99%

Multiscale Materials Modeling of Structural Materials for Next Generation Nuclear Reactors

Deo¹

2012

Nuclear Reactors

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MD and KMC modeling of the growth and shrinkage mechanisms of helium–vacancy clusters in Fe

Cited by 162 publications

References 18 publications

Binding of HenV clusters to α-Fe grain boundaries

Binding of HenV clusters to α-Fe grain boundaries

Interaction between helium and vacancy in plutonium by embedded atom method

Multiscale Materials Modeling of Structural Materials for Next Generation Nuclear Reactors

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