Molecular dynamics studies of actinide nitrides

Kurosaki, Ken; Adachi, Jun; Uno, Masayoshi; Yamanaka, Shinşuke

doi:10.1016/j.jnucmat.2005.04.014

Cited by 15 publications

(8 citation statements)

References 20 publications

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“…UO 2 [35], (U, Pu)O 2 [36], minor actinides oxides [37,38], and also for several nitrides [39][40][41]. The fitting of these potentials was based on lattice parameter and bulk modulus evolutions with temperature; using non-formal charges.…”

Section: Pair Potentials Developmentmentioning

confidence: 99%

Comparison of interatomic potentials for UO2. Part I: Static calculations

Govers

Lemehov

Hou

et al. 2007

Journal of Nuclear Materials

197

187

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Section: Pair Potentials Developmentmentioning

confidence: 99%

Comparison of interatomic potentials for UO2. Part I: Static calculations

Govers

Lemehov

Hou

et al. 2007

Journal of Nuclear Materials

197

187

View full text Add to dashboard Cite

“…[1,2,3,4,5,6,7,8,9,10,11,12] The effects of 5f-electrons in the actinide nitrides are of significant interest to both theorists and experimentalists, [13,14,15] because exotic properties often arise from the strong electron-electron interactions paving the way for interesting physics and novel applications. The actinide metals exhibit increased 5f electronic localization with increasing atomic number which has a direct bearing on the orbital overlap and electronic band structure of these systems.…”

Section: Introductionmentioning

confidence: 99%

GGA+U studies of the early actinide mononitrides and dinitrides

Obodo

Chetty

2013

Journal of Nuclear Materials

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Abstract. We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA [PBE]) and GGA + U implementations of density functional theory with the inclusion of spin-orbit coupling. The dependence of selected observables of these materials on the effective U-parameter is investigated in detail. The properties include the lattice constant, bulk modulus, charge density distribution, hybridization of the atomic orbitals, energy of formation and the lattice dynamics. The inclusion of the Hubbard U parameter results in a proper description of the 5f electrons, and is subsequently used in the determination of the structural and electronic properties of these compounds. The mononitrides and dinitrides of the early actinides are metallic except for UN 2 , which is a semiconductor. These actinide nitrides are non-magnetic with the exception of UN, NpN, PuN, NpN 2 and PuN 2 that are magnetic systems with orbital-dependent magnetic moments oriented in the z-axis. We observed that ThN 2 is elastically unstable to isotropic pressure. We discovered that UN 2 is thermodynamically unstable, but may be stabilized by N vacancy formation.

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“…If one considers the breeding ratio, appropriate thermophysical properties (high thermal conductivity, high melting point, high fuel density), chemical compatability with the Na coolant, and reprocessing feasibility, actinide nitrides appear to be a compromise between oxide and metal fuels. In fact, the thermal conductivity of PuN usually is in the range of [11][12][13] . As mentioned before, they have a higher energy neutron spectrum, respond better to demands of actinide burning and long core life [7][8].…”

Section: Introductionmentioning

confidence: 99%

“…Spin-orbit splitting increased the atomic volumes of NpN -AmN and the density of states at the Fermi level was found to be basically of 5f 5/2 character for the paramagnetic ground states of UN-AmN. Using a semi-empirical potential, Kurosaki et al [11] performed molecular dynamics (MD) simulations of the actinide nitrides (ThN, UN, NpN, and AmN) in the 300-2800 K temperature range and in the pressure range 0.1MPa -1.5GPa to investigate their physical and thermodynamical properties. A Morse-type potential function was added to the Busing-Ida type potential to describe the ionic interactions and the authors concluded that MD simulations can successfully describe the physical properties of actinide nitrides.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of the actinide nitrides

2007

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The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic properties of the actinide compounds AnN (An = Ac, Th, Pa, U, Np, Pu, Am). The theoretical formalism used is the generalized gradient approximation to density functional theory (GGA-DFT) with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional.Each compound has been studied at six levels of theory: non-magnetic (NM), non-

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Molecular dynamics studies of actinide nitrides

Cited by 15 publications

References 20 publications

Comparison of interatomic potentials for UO2. Part I: Static calculations

Comparison of interatomic potentials for UO2. Part I: Static calculations

GGA+U studies of the early actinide mononitrides and dinitrides

Density functional study of the actinide nitrides

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