Using the modified embedded-atom method to calculate the properties of Pu-Ga alloys

Baskes, M. I.; Muralidharan, Krishna; Stan, Marius; Valone, Steven M.; Cherne, F. J.

doi:10.1007/s11837-003-0029-7

Cited by 46 publications

(42 citation statements)

References 33 publications

(33 reference statements)

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“…Parameters were taken from reference [13]. Previous work has shown this potential to accurately capture the complexities of the Pu phase diagram [12,16,17,22,23]. H-H self interactions were also modelled by the MEAM potential, which was developed to model H in metals [24] and allows for the formation of a H 2 molecule.…”

Section: Methodsmentioning

confidence: 99%

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Modelling of dissolved H in Ga stabilised δ-Pu

Scott

Kenny

Storr

et al. 2013

Journal of Nuclear Materials

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The behaviour of hydrogen in Ga stabilised -Pu has been investigated using atomistic computer simulation techniques. We have considered only the solid solution of H in Pu-Ga. H di↵usivity in the undamaged material was calculated and was shown to depend on the Ga concentration of the Pu-Ga alloy. Furthermore, localised regions of high Ga concentration within the material were shown to block H di↵usion pathways. These are important findings and could allow for the possibility to control H di↵usion if it were possible to control the Ga configuration within the system. The interaction of H with simple point defects was also investigated and suggests that H will behave di↵erently in cascade damaged systems compared to undamaged systems. Vacancies were observed to trap any H interstitials that enter their vicinity, while the likelihood of dissociation was very low, e↵ectively reducing the H di↵usion coe cient to zero. On the other hand, binding energy calculations show that it is energetically unfavourable for a H interstitial to be close to a Pu interstitial. No long range interaction between H and the single point defects was observed.

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Section: Methodsmentioning

confidence: 99%

“…Many have used the Modified Embedded Atom Method (MEAM) [11], which has been extended from pure plutonium to include Ga [12] and He [13], to model the interatomic interactions. A further extension was therefore introduced here to include hydrogen.…”

Section: Introductionmentioning

confidence: 99%

Modelling of dissolved H in Ga stabilised δ-Pu

Scott

Kenny

Storr

et al. 2013

Journal of Nuclear Materials

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“…Spatial decomposition parallelisation has been employed to enable large scale, atomic-level investigations for modelling collision cascades. The atomic interactions are governed by the MEAM [14], where the energy per atom E i , is given by…”

Section: Methodsmentioning

confidence: 99%

“…Investigations into the Pu-Ga alloy have been carried out through adaptations and extensions to the MEAM [14]. These changes were developed through the incorporation of both the pure Pu scheme and a pure Ga MEAM implementation [15] developed by Baskes et al.…”

Section: Introductionmentioning

confidence: 99%

Simulating radiation damage in Ga stabilised δ-Pu

Robinson

Kenny

Smith

et al. 2011

Nuclear Instruments and Methods in Physics Research Section B:

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“…In addition to the phase diagram calculations by Adler using the F.A.C.T. program [41], recent phase diagram simulations by Baskes et al using a Modified Embedded Atom Method potential within a molecular dynamics simulation [42], and by Turchi et al using the CALPHAD program [43] have predicted the eutectoid reaction. The Third Law of Thermodynamics also dictates that a wide solubility δ phase is unlikely to be stable at temperatures near 0K [44,45].…”

Section: Phase Transformations and Phase Stabilitymentioning

confidence: 99%

Opportunities in Plutonium Metallurgical Research*

Schwartz

2006

MRS Proc.

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This is an exciting time to be involved in plutonium metallurgical research. Over the past few years, there have been significant advances in our understanding of the fundamental materials science of this unusual metal, particularly in the areas of self-irradiation induced aging of Pu, the equilibrium phase diagram, the homogenization of δ-phase alloys, the crystallography and morphology of the α'-phase resulting from the isothermal martensitic phase transformation, and the phonon dispersion curves, among many others. In addition, tremendous progress has been made, both experimentally and theoretically, in our understanding of the condensed matter physics and chemistry of the actinides, particularly in the area of electronic structure. Although these communities have made substantial progress, many challenges still remain. This brief overview will address a number of important challenges that we face in fully comprehending the metallurgy of Pu with a specific focus on aging and phase transformations.

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Using the modified embedded-atom method to calculate the properties of Pu-Ga alloys

Abstract: OverviewIn this article, the semi-empirical modifi ed embedded atom method is used to develop a model of Pu-Ga alloys. Employing classical calculations, the model is used to predict thermodynamic properties of these alloys as well as the complex Pu-Ga phase diagram.

Cited by 46 publications

References 33 publications

Modelling of dissolved H in Ga stabilised δ-Pu

Modelling of dissolved H in Ga stabilised δ-Pu

Simulating radiation damage in Ga stabilised δ-Pu

Opportunities in Plutonium Metallurgical Research*

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