The Chemical Thermodynamic Properties of Plutonium Compounds

Oetting, F.L.

doi:10.1021/cr60247a002

Cited by 64 publications

(18 citation statements)

References 43 publications

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“…Besides the limitation of the QHA, the electronic contribution to the entropy is ignored in our calculations. We note that the Fock-0.25 values is closest to the values given by Oetting [7], compared to the LSDA and LSDA+U values. …”

Section: Phonon and Thermodynamic Propertiessupporting

confidence: 71%

“…Obviously, the deviation is only 0.4%. [7]. We obtain the enthalpy values from the equation: ∆H = ∆E + P ∆V , where E, P , and V refer to the internal energy, the pressure and the volume, respectively [30].…”

Section: Phonon and Thermodynamic Propertiesmentioning

confidence: 99%

“…To PuN, some fundamental characteristics are known already. Some experimental data on structural parameters [6] and thermodynamic properties [7] can be obtained. Antiferromagnetic ordering at 13 K was suggested by Martin et al [8] on the basis of a maximum in magnetic susceptibility and specific heat.…”

Section: Introductionmentioning

confidence: 99%

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A Hybrid Density Functional Study on PuN

Yang

Tang²,

Gao

2018

Acta Phys. Pol. A

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The structural, magnetic, electronic, dynamical and thermodynamic properties of PuN have been studied within the frameworks of the density-functional theory, DFT+U and hybrid DFT. The calculations have been performed using the full-potential-linearized augmented plane-wave method. The ferromagnetic and antiferromagnetic configurations are considered in this work. The lattice constants, bulk moduli, densities of states, and thermodynamic data have been computed and compared to available experimental data and other theoretical calculations published in the literature. Total energy results obtained with DFT+U and hybrid DFT indicate that the ground state of PuN is antiferromagnetic, in agreement with experiment. The chemical bonds between Pu and N have a mixture of covalent and ionic components, but the ionic character is stronger than covalent character. The phonon dispersion curves and the optical-mode frequencies are also reported. At last, the effect of spin-orbit coupling on the structural, magnetic, and electronic properties of PuN has been discussed.

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Section: Phonon and Thermodynamic Propertiessupporting

confidence: 71%

Section: Phonon and Thermodynamic Propertiesmentioning

confidence: 99%

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A Hybrid Density Functional Study on PuN

Yang

Tang²,

Gao

2018

Acta Phys. Pol. A

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“…6 , which was performed on the PuO 2 -coated metal, showed that the formation reaction of PuO,begins only at high temperature of about 250°C. The authors also noted that the free energy change for reaction (1) is positive as calculated from Oetting’s table 12 , i.e., PuO is metastable. The landmark experiment was performed by Larson and Haschke 13 , who used X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES) to identify the surface phase of vacuum-heated-treated PuO 2 -coated metal.…”

Section: Introductionmentioning

confidence: 96%

“…In addition, for our estimate of formation enthalpy of Pu, we used the δ -phase, which is only 0.047 eV/atom 12 higher than the (most stable) α -phase. The first-principles calculation of α -Pu is not a trivial task since there is a significant site-selective electronic correlation in this complicated metal 23 .…”

Section: Introductionmentioning

confidence: 99%

Stability and optical properties of plutonium monoxide from first-principle calculation

Qiu

Zhang

2017

Sci Rep

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The resolution of questions about the existence of condensed plutonium monoxide (PuO) has long been hindered by lack of thermochemical data. Here we perform first-principles calculation to investigate the reaction Pu2O3 + Pu → 3 PuO and find that PuO is thermodynamically unstable under ambient pressure. We also find that pressure could stabilize PuO by strengthening the hybridization between Pu-5f/6d and O-2p states. Moreover, the dynamical stability of NaCl-type PuO is verified by the phonon calculation. Optical properties such as reflectivity are also predicted for the detection of metallic PuO.

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Thermal Conductivity Measurements of Ceramic Nuclear Fuels by Laser Flash Method

Sengupta

Ganguly

1989

Thermal Conductivity 20

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The Chemical Thermodynamic Properties of Plutonium Compounds

Cited by 64 publications

References 43 publications

A Hybrid Density Functional Study on PuN

A Hybrid Density Functional Study on PuN

Stability and optical properties of plutonium monoxide from first-principle calculation

Thermal Conductivity Measurements of Ceramic Nuclear Fuels by Laser Flash Method

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