First-principles elastic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>α</mml:mi><mml:mtext>-Pu</mml:mtext></mml:mrow></mml:math>

Söderlind, Per; Klepeis, John E.

doi:10.1103/physrevb.79.104110

Cited by 33 publications

(20 citation statements)

References 42 publications

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“…In Tables II and III we present the monoclinic elastic constants for the α (from Ref. 12 , included for completeness) and β phases, respectively. First we notice that orbital polarization has a minor, but non-negligible, influence on the moduli for the β phase.…”

Section: Elastic Constantsmentioning

confidence: 99%

“…We begin with α-Pu for which the theory is reproducing the details of the monoclinic structure 13 very well as pointed out in our recent publications. 12,19 The calculations of the elastic constants for the monoclinic (P2 1 /m) α-Pu thus assumes the measured data for axial ratios, monoclinic angle, and atomic positions at the theoretical equilibrium volume 20.3Å 3 .…”

Section: Crystal Stabilities and Equilibrium Equation-of-statementioning

confidence: 99%

“…All applicable strains and equations for this scheme were presented earlier. 12,14 We are ignoring lattice relaxation during the distortions due to technical limitations of our computations. In the case of α-uranium this simplification was determined to be acceptable.…”

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confidence: 99%

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Elastic properties of Pu metal and Pu-Ga alloys

et al. 2010

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We present elastic properties, theoretical and experimental, of Pu metal and Pu-Ga (δ) alloys together with ab initio equilibrium equation-of-state for these systems. For the theoretical treatment we employ density-functional theory in conjunction with spin-orbit coupling and orbital polarization for the metal and coherent-potential approximation for the alloys. Pu and Pu-Ga alloys are also investigated experimentally using resonant ultrasound spectroscopy. We show that orbital correlations become more important proceeding from α → β → γ plutonium, thus suggesting increasing f -electron correlation (localization). For the δ-Pu-Ga alloys we find a softening with larger Ga content, i.e., atomic volume, bulk modulus, and elastic constants, suggest a weakened chemical bonding with addition of Ga. Our measurements confirm qualitatively the theory but uncertainties remain when comparing the model with experiments.

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Section: Elastic Constantsmentioning

confidence: 99%

Section: Crystal Stabilities and Equilibrium Equation-of-statementioning

confidence: 99%

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Elastic properties of Pu metal and Pu-Ga alloys

et al. 2010

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“…One argument for DFT is that structural and mechanical properties are well described within conventional DFT because the theoretical elastic constants for all its phases (except ε, see below) relatively well reproduce the experimental data [33]. In Table 2 single-crystal theoretical Pu elastic constants are averaged and related to polycrystal samples from resonant ultrasound spectroscopy (RUS) for all but the ε phase of Pu.…”

Section: Special Case: Plutoniummentioning

confidence: 99%

First-principles phase stability, bonding, and electronic structure of actinide metals

Söderlind

2014

Journal of Electron Spectroscopy and Related Phenomena

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“…[41][42][43] The corevalence interactions were described by the projector augmented-wave (PAW) potentials, 44 as implemented in the VASP code. Plane waves with a kinetic energy cutoff of 600 eV were used as the basis set.…”

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confidence: 99%

Electron and phonon properties and gas storage in carbon honeycombs

et al. 2016

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A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic and phonon properties are studied by various theoretical approaches. All networks are porous metal with two types of electron transport channels along the honeycomb axis and they are isolated from each other: one type of channels is originated from the orbital interactions of the carbon zigzag chains and is topologically protected, while the other type of channels is from the straight lines of the carbon atoms that link the zigzag chains and is topologically trivial. The velocity of the electrons can reach ~10 6 m/s. Phonon transport in these allotropes is strongly anisotropic, and the thermal conductivities can be very low when compared with graphite by at least a factor of 15. Our calculations further indicate that these porous carbon networks possess high storage capacity for gaseous atoms and molecules in agreement with experiment.

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First-principles elastic properties ofα-Pu

Cited by 33 publications

References 42 publications

Elastic properties of Pu metal and Pu-Ga alloys

Elastic properties of Pu metal and Pu-Ga alloys

First-principles phase stability, bonding, and electronic structure of actinide metals

Electron and phonon properties and gas storage in carbon honeycombs

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