Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation

Li, Yangzhong; Chernatynskiy, Aleksandr V.; Kennedy, J. R.; Sinnott, Susan B.; Phillpot, Simon R.

doi:10.1016/j.jnucmat.2016.03.018

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Solute-vacancy Defect Pairs In Bcc Uranium1

Introduction1

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2024

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Cited by 15 publications

(2 citation statements)

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“…Our solute-vacancy and divacancy binding energies thus suggest that nucleation and growth of fission gas bubbles are supported by a thermodynamic driving force which is absent for void formation from joining of vacancies. This is in agreement with Li et al, who have reported that, at high temperatures, bcc uranium softens and swells mainly by agglomeration of noble gas bubbles [74].…”

Section: Solute-vacancy Defect Pairs In Bcc Uraniumsupporting

confidence: 93%

Molecular dynamics study of the point defects in bcc uranium

Ravi

Govindaraj

2021

Phys. Rev. Materials

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Section: Solute-vacancy Defect Pairs In Bcc Uraniumsupporting

confidence: 93%

Molecular dynamics study of the point defects in bcc uranium

Ravi

Govindaraj

2021

Phys. Rev. Materials

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“…The low interstitial formation energy is also predicted in bcc titanium (that is unstable at low temperatures as bcc U) [20]. However, E int f is higher than E vac f at zero temperature in the COMB model [21] (which predicts the elastic properties quite well [21,22]).…”

Section: Introductionmentioning

confidence: 68%

Formation free energies of point defects and thermal expansion of bcc U and Mo

Smirnov¹,

Stegaĭlov²

2019

J. Phys.: Condens. Matter

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γ-U is a high temperature body-centred cubic (bcc) phase of uranium which is mechanically unstable at T = 0 K. The point defect properties in pure bcc uranium are not sufficiently well studied. In this work we use classical molecular dynamics simulations with the thermodynamic integration approach to calculate the formation free energies of vacancies and interstitials in bcc uranium and, for comparison, in bcc molybdenum. Contrary to the majority of other metals where the formation free energy is (much) higher for interstitials than for vacancies, our results show that in γ-uranium interstitials are the dominating type of defects in thermal equilibrium. We discuss the possible implications of this finding in the context of the thermal expansion data for γ-U that provide a certain supporting evidence.

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