Anisotropy of thermal vibrations and polymorphic transformations in lanthanum and uranium

Blanter, M. S.; Глазков, В. П.; Соменков, В. А.

doi:10.1002/pssb.200844245

Cited by 5 publications

(3 citation statements)

References 28 publications

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“…The largest value is observed along the a-axis where the atoms are arranged closer to each other. This is consistent with the results of the diffraction study of anisotropy of thermal displacements in solid uranium [47].…”

Section: The Normal Density Isochore Of α-Usupporting

confidence: 92%

Interatomic potential for uranium in a wide range of pressures and temperatures

Smirnova

Starikov

Stegaĭlov

2011

J. Phys.: Condens. Matter

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Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of α-U and γ-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the α-γ transition at 3 GPa agree well with the experimental phase diagram of uranium.

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Section: The Normal Density Isochore Of α-Usupporting

confidence: 92%

Interatomic potential for uranium in a wide range of pressures and temperatures

Smirnova

Starikov

Stegaĭlov

2011

J. Phys.: Condens. Matter

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“…The highest value of the displacement is observed along the a axis where the interatomic spac ings are the least. This conclusion is verified by the previously published results concerning the diffraction studies of the anisotropy of thermal oscillations in ura nium [31,32].…”

Section: Application Of the Suggested Potential For Computation Of Prsupporting

confidence: 90%

New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures

Smirnova

Starikov

Stegaĭlov

2012

Phys. Metals Metallogr.

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A new interatomic potential for uranium is proposed. The potential is constructed in terms of the embedded atom method (EAM). As the reference data used for the optimization of potential functions, the values of forces, energies, and stresses obtained from ab initio computations have been employed. The poten tial has been applied for studies of properties of crystalline phases of uranium. It has been established that the lattice parameters of the α and γ phases, the elastic moduli, the isochore, the room temperature isotherm, and the energies of vacancy formation are in good agreement with the available experimental data and calculated results in the framework of the density functional theory. The potential suggested facilitates simulation of the first order phase transitions between γ uranium and liquid and between γ and α uranium. The melting points of uranium at pressures of up to 80 GPa, and the temperature of the phase transition between the γ phase and α phases, at ~3 GPa have been determined. For the first time, atomistic simulation of the phase transition between α and γ phases of uranium has been performed.

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“…More recent research has focused on understanding thermal atomic displacements using high-T neutron-diffraction data [420,421] and on new approaches to calculating the equation of state [422].…”

Section: Room-temperature Densitymentioning

confidence: 99%

FCRD Advanced Reactor (Transmutation) Fuels Handbook

Janney

Papesch

2016

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Transmutation of minor actinides such as Np, Am, and Cm in spent nuclear fuel is of international interest because of its potential for reducing the long-term health and safety hazards caused by the radioactivity of the spent fuel. One important approach to transmutation (currently being pursued by the DOE Fuel Cycle Research & Development Advanced Fuels Campaign) involves incorporating the minor actinides into U-Pu-Zr alloys, which can be used as fuel in fast reactors. U-Pu-Zr alloys are well suited for electrolytic refining, which leads to incorporation rare-earth fission products such as La, Ce, Pr, and Nd. It is, therefore, important to understand not only the properties of U-Pu-Zr alloys but also those of U-Pu-Zr alloys with concentrations of minor actinides (Np, Am) and rare-earth elements (La, Ce, Pr, and Nd) similar to those in reprocessed fuel.

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Anisotropy of thermal vibrations and polymorphic transformations in lanthanum and uranium

Cited by 5 publications

References 28 publications

Interatomic potential for uranium in a wide range of pressures and temperatures

Interatomic potential for uranium in a wide range of pressures and temperatures

New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures

FCRD Advanced Reactor (Transmutation) Fuels Handbook

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