Molecular dynamics characterization of thermodynamic and mechanical properties of Pu as dependent upon alloying additions and defects concentration. Part I

Dremov, V. V.; Karavaev, A. V.; Samarin, S.I.; Sapozhnikov, F.A.; Zocher, M. A.; Preston, Dean L.

doi:10.1016/j.jnucmat.2008.10.037

Cited by 20 publications

(12 citation statements)

References 10 publications

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“…The present paper continues the series of papers [5,6,8] devoted to CMD simulations of the effects of self-irradiation on the properties and behavior of Pu. In [5] the evolution of damage cascades in self-irradiated pure and Ga-stabilized d-Pu was described.…”

Section: Introductionmentioning

confidence: 72%

“…Classical molecular dynamics (CMD) with a modified embedded atom method (MEAM) potential [2] has proven to be a reliable tool for calculating the properties of pure and Ga-stabilized d-Pu and the effects of its self-irradiation [2][3][4][5][6][7][8]. The number of particles in state-of-the-art CMD-MEAM calculations with reasonable simulation times can reach billions, which makes it possible to model such phenomena as plastic deformation and polymorphic transformations of the material.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics evaluation of the impact of Ga, He, and vacancy concentration on the mechanical properties of Ga-stabilized δ-Pu

Dremov¹,

Karavaev²,

Sapozhnikov³

et al. 2011

Journal of Nuclear Materials

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Section: Introductionmentioning

confidence: 72%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics evaluation of the impact of Ga, He, and vacancy concentration on the mechanical properties of Ga-stabilized δ-Pu

Dremov¹,

Karavaev²,

Sapozhnikov³

et al. 2011

Journal of Nuclear Materials

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“…Just the vacan cies mostly survive and affect thermodynamic and mechanical properties of Pu [27,28].…”

Section: Vacancy In An 8 Atom Supercellmentioning

confidence: 99%

The influence of defects on magnetic properties of fcc-Pu

Шориков

Анисимов

Korotin

et al. 2013

J. Exp. Theor. Phys.

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Abstract-The influence of vacancies and interstitial atoms on magnetism in Pu is considered in the frame work of the density functional theory. The crystal structure relaxation arising due to various types of defects is calculated using the molecular dynamics method with a modified embedded atom model. The local density approximation with explicit inclusion of Coulomb and spin-orbit interactions is applied in matrix invariant form to describe correlation effects in Pu with these types of defects. The calculations show that both vacan cies and interstitials give rise to local moments in the f shell of Pu in good agreement with experimental data for aged Pu. Magnetism appears due to the destruction of a delicate balance between spin-orbit and exchange interactions.

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“…Research on irradiation defects in plutonium and its alloys was performed by various methods [1,[3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][26][27][28][29][30][31]: by measuring length changes, density, electrical resistance, magnetic susceptibility, positron annihilation, by transmission electron microscopy, Xray and neutron diffraction, and by computer simulation. Supplementary data are provided by research on irradiation of plutonium and its alloys by external sources [7].…”

Section: Introductionmentioning

confidence: 99%

“…The equivalent irradiation time is evaluated from displacements per one atom (dpa), by comparison of the a-decay activities or the rates describing the variation of properties of the material (specifically, a lattice parameter) at the initial aging stages of the Pu 238 -enriched alloy with the reference alloy [6,12,20,21,26,31].…”

Section: Introductionmentioning

confidence: 99%