Low- and high-momentum density functions in many-electron atoms

Koga, Toshikatsu

doi:10.1016/j.cplett.2005.06.048

Cited by 4 publications

(4 citation statements)

References 18 publications

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“…This highlights the PKA directionʹs impact on radiation damage severity, in accordance with studies highlighting the influence of PKA type and direction on defect formation in irradiated materials [43][44][45]. H atoms, being lighter than carbon in the hydride structure, inherently have lower momentum [46][47][48]. This makes them less likely to displace carbon atoms within the lattice.…”

Section: Effects Of Hydrogen Atoms As Pkas On Cascade Dynamics Within...supporting

confidence: 82%

Molecular Dynamics Analysis of Collison Cascade in Graphite: Insights from Multiple Irradiation Scenarios at Low Temperature

Alnairi,

Jaser Banisalman

2024

Crystals

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In our study, we utilize molecular dynamics simulations, specifically through the Reactive Empirical Bond Order, to unravel atomic-scale dynamics in graphite, an essential component in many advanced technologies, under varying irradiation scenarios. We shed light on the behavior of graphite when exposed to Primary Knock-on Atom (PKA) energies of 10, 20, 40, and 80 keV. The findings highlight the radiation vulnerability of graphite, especially when influenced by hydride inclusion. Both pristine graphite and its hydride variant exhibited an increase in Frenkel pairs (FPs) with escalating PKA energies. Notably, carbon PKAs manifested significant FP effects, whereas hydrogen PKAs influenced defect formation through variable diffusivity. In tested radiation scenarios, particularly in Mode C and the R1 region, cascade patterns identified distinct defect forms of diamond-like and elongated-diamond-like shapes, distinct from the typical PKA collision clusters. Furthermore, our cascade findings emphasize the formation of three-coordinated graphite rings, particularly as PKA energies increase. The graphite population statistics reveal a decline in threefold-coordinated atoms and an increase in other types of defects, with 7-carbon atom rings being the most common. Our research highlights the significance of understanding three-coordinated graphite rings, especially as PKA energies rise. Graphite population statistics reveal a decline in threefold-coordinated atoms and a rise in other defects. Notably, 7-carbon atom rings are the most common. From a clustering perspective, self-interstitial atom (SIA) clusters predominated in pristine graphite, while this trend balanced in the hydride variant. Our research highlights the importance of understanding atomic behaviors in graphite under several radiation scenarios. This knowledge is needed for advancing reliable and efficient technological applications, particularly in the field of nuclear technology. Our research underscores the need to understand atomic behaviors in graphite under radiation, paving the way for detailed study on reliable efficient technological applications.

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Section: Effects Of Hydrogen Atoms As Pkas On Cascade Dynamics Within...supporting

confidence: 82%

Molecular Dynamics Analysis of Collison Cascade in Graphite: Insights from Multiple Irradiation Scenarios at Low Temperature

Alnairi,

Jaser Banisalman

2024

Crystals

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“…Relations of the inner and outer electron radii to the electron-pair relative distance u and centre-of-mass radius R were discussed in [10]. Analogous splitting of the average electron momentum p into the low p < and high p > momenta was studied in [16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Electron-pair shell density approximation applied to inner and outer electron radii of atoms

Koga¹

2014

J. Phys. B: At. Mol. Opt. Phys.

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The shell density approximation to the electron-pair radial density of atoms is applied to the inner 〈r<〉 and outer 〈r>〉 electron radii, which are two components of the familiar average electron radius 〈r〉. The inner and outer radii with two-electron nature are found to be expressed by simple weighted sums of single-electron shell radii, where the weight factors are related to the numbers of shell electrons. A numerical examination of the 53 atoms He through Xe shows that the average relative errors of the approximation are only 3.5% and 1.1% for the inner and outer electron radii, respectively. Lower and upper bounds to 〈r<〉 and 〈r>〉 are discussed. The present results also bound the electron-pair relative distance and centre-of-mass radius in terms of the single-electron shell radii.

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“…For example, difficulties are recognized in the reduction of the Dirac equation from a four-dimensional to the two-dimensional form used in the Pauli theory [19,20]. The spin terms appear to be acceptable, at least to order (v/c) 2 , but the physical importance of the fourth momentum (p 4 ) term has been criticized [21][22][23]. Furthermore, the status of some of the small terms of relativistic origin is still obscure and their effects are interpreted 'phenomenologically' by using Pauli-type spin operators and wavefunctions built from two-component spin orbitals [19].…”

Section: Introductionmentioning

confidence: 99%

A spin Hamiltonian for non-relativistic electrons and their interaction with an external field

Santos

Rivelino

Montigny

et al. 2010

J. Phys. A: Math. Theor.

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We investigate the spin of the electron in a non-relativistic context by using the Galilean covariant Pauli–Dirac equation. From a non-relativistic Lagrangian density, we find an appropriate Dirac-like Hamiltonian in the momentum representation, which includes the spin operator in the Galilean covariant framework. Within this formalism, we show that the total angular momentum appears as a constant of motion. Additionally, we propose a non-minimal coupling that describes the Galilean interaction between an electron and the electromagnetic field. Thereby, we obtain, in a natural way, the Hamiltonian including all the essential interaction terms for the electron in a general vector field.

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Low- and high-momentum density functions in many-electron atoms

Cited by 4 publications

References 18 publications

Molecular Dynamics Analysis of Collison Cascade in Graphite: Insights from Multiple Irradiation Scenarios at Low Temperature

Molecular Dynamics Analysis of Collison Cascade in Graphite: Insights from Multiple Irradiation Scenarios at Low Temperature

Electron-pair shell density approximation applied to inner and outer electron radii of atoms

A spin Hamiltonian for non-relativistic electrons and their interaction with an external field

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