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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

The massive amount of wasted heat energy from industry has pushed the development of thermoelectric (TE) materials that directly convert heat into electricity to a new level of concern. Recently, multicomponent alloys such as GeTe-based and PbSe-based high-entropy (HE) chalcogenides have attracted a great deal of attention due to their potential application as TE materials. The nature of the interatomic bonding, lattice distortion (LD), and the electronic structure in this class of materials is not fully understood. Herein, we report a comprehensive computational investigation of nine GeTe-based HE alloys with eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) with large supercells of 1080 atoms each; seven PbSe-based HE solid solutions: Pb0.99−ySb0.012SnySe1−2xTexSx (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, with y = 0) with supercells of 1000 atoms each; and five Pb0.99−ySb0.012SnySe1−2xTexSx (y = 0.05, 0.1, 0.15, 0.2, 0.25 with x = 0.25) solid solutions with supercells of 1000 atoms each. All these HE models are theoretically investigated for the first time. The electronic structure, interatomic bonding, charge transfer, and lattice distortion (LD) are investigated by first-principles calculations based on density functional theory. Multicomponent HE alloys can cause a significant LD, which affects their mechanical, thermal, and TE properties. The calculations for the GeTe-based HE chalcogenides showed that they are semiconductors with a narrow bandgap, except for m8, which has a semi-metallic characteristic, and this makes them good candidates for TE applications. For most of these models, the Fermi level shifts upward and locates deeply in the conduction bands, resulting in the enhancement of the electrical conductivity (σ). The bonding properties showed that most bonds in m5 are more dispersed, indicating highest LD and lower lattice thermal conductivity. For PbSe-based HE solid solutions, the LD calculations showed that the models Pb0.99Sb0.012Se0.5Te0.25S0.25 and Pb0.89Sb0.012Sn0.1Se0.5Te0.25S0.25 have the higher LD, and thus a lower lattice thermal conductivity. Such investigations are in high demand since it enables us to design new HE chalcogenides for TE applications. We use the novel concept of total bond order density as a single quantum mechanical metric to characterize the internal cohesion of these HE alloys and correlate with calculated properties, especially the mechanical properties. This work provides a solid database for HE chalcogenides and a road map for many potential applications. Moreover, the computational procedure we developed can be used to design new HE chalcogenides for specific TE applications.

Physics↗
DOE OSTI2022

How to calculate the rate constants for nonradiative transitions between the M S components of spin multiplets?

Predicting the rates of spin-dependent processes characterized by nonradiative transitions between electronic states with different spin multiplicities is important for understanding the mechanisms of many photochemical and catalytic reactions. To calculate these rates, it is necessary to define the spin state representation and the couplings between these states that drives the interstate transitions. In this work, we describe three different approaches to calculating the spin-orbit coupling (SOC), transition probabilities, and rate constants between the MS components of the electronic states with different spin multiplicities. We implemented these approaches in our nonadiabatic statistical theory (NAST) software package, which predicts the transition probabilities and rate constants of spin-dependent processes using information obtained from electronic structure calculations. Here, we discuss the advantage and drawbacks of each approach and, as an example, calculate the rate constants for transitions between the spin states in the active site model of the protein rubredoxin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Demonstrating Computational Equivalence Between Continuous and Discrete Adjoint Methods by Calculating Time-Dependent Adjoint Solutions with Neutron Diffusion Models

The continuous adjoint method and the discrete adjoint method are two alternative approaches used to calculate adjoint solutions for adjoint systems. The continuous adjoint method derives adjoint equations analytically from continuous forward equations and then solves the adjoint equations either analytically or numerically in a discretized form whereas the discrete adjoint method calculates the adjoint solutions directly from the discretized forward equations. With regard to the methodology development and calculation procedure, distinct differences are well recognized between the two methods. For certain reasons, both methods are exclusively preferred and commonly used by different computational communities, but limited studies clarify the connections between the two adjoint methods from either of the communities. Herein, this paper demonstrates the computational equivalence between the continuous and discrete adjoint methods by investigating time-dependent adjoint solutions to the two-group neutron diffusion model in nuclear reactor analysis problems using both methods. Adjoint solutions can be used to estimate system parameters for reactor safety analysis. Appropriate final state conditions for the adjoint systems are specified in both of the methods, and the conditions are clarified with proper physical explanations. With the help of an event-based case study on neutron diffusion models, the accuracy of the time-dependent adjoint fluxes obtained from both methods is verified, and the pros and cons of both adjoint methods are examined. More importantly, the computational equivalence of both methods is demonstrated when they are applied to multigroup neutron diffusion systems. The advantage of calculating time-dependent adjoint fluxes by directly solving time-dependent adjoint systems rather than taking steady-state approximations as in common practice is also demonstrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Space-Dependent Calculation of the Multiplicity Moments for Shells With the Inclusion of Scattering

In recent work, we extended the methodology of multiplicity counting in nuclear safeguards by elaborating the one-speed stochastic transport theory of the calculation of the so-called multiplicity moments, i.e., the factorial moments of the number of neutrons emitted from a fissile item, following a source event from an internal neutron source [spontaneous fission and (α; n) reactions]. Calculations were made for solid spheres and cylinders, with the source being homogeneously distributed within the item. Recent measurements of the Rocky Flats Shells during the Measurement of Uranium Subcritical and Critical (MUSIC) campaign conducted by Los Alamos National Laboratory and assisted by the University of Michigan inspired us to extend the model to spherical shell geometry with a point source in the middle of the central cavity. Comparison of the calculated results with the experimental ones indicated that accounting for fission as the only neutron reaction (the standard procedure in the point model, adapted also in our work so far) was not sufficient for reaching good agreement with measurements. The model was therefore extended to include elastic scattering into the one speed formalism, whereas the effect of inelastic scattering was accounted for in an empirical way. After these extensions, good agreement was found between the calculated and the measured values. The paper describes the extension of the theory and provides concrete quantitative results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Implementation of the D1S Methodology for Shutdown Dose Rate Calculations in the OpenMC Monte Carlo Particle Transport Code

We present an implementation of the direct one-step (D1S) methodology for shutdown dose rate (SDR) calculations in the OpenMC Monte Carlo particle transport code. In addition to being the first fully open-source D1S implementation, it is also the first to require no ad hoc source code or nuclear data library modifications. The code can seamlessly switch between production of prompt and decay photons based on a user input parameter, and the decay data needed for decay photon generation are made available through a depletion chain file, which is already used for OpenMC’s built-in depletion/activation solver. A set of Python functions significantly eases the burden of computing and applying time correction factors needed to properly account for the time dependence of radionuclide activity. To assess the accuracy of the D1S implementation, SDR calculations have been carried out for three problems: a prism of iron irradiated by 14-MeV neutrons, the ITER port plug computational benchmark, and the Frascati Neutron Generator (FNG) ITER dose rate benchmark problem from the Shielding INtegral Benchmark Archive and Database (SINBAD). For each of these problems, comparisons were made to calculations using the rigorous two-step (R2S) method. The results on the iron prism problem illustrate how the D1S method achieves superior spatial resolution compared to the R2S method without the need for spatial discretization of the activation regions. The D1S and R2S results for the ITER port plug benchmark agree well with previously reported results in the literature. While the D1S results are 10% to 15% lower than the R2S results, this may be due to stochastic uncertainty and/or spatial discretization in the R2S calculations. On the FNG dose rate benchmark problem, the D1S method produces dose rate estimates that are within 4% of the dose rates predicted using a cell-based R2S workflow. The D1S estimates of the SDR are also in reasonable agreement with the experimental measurements and show the same basic trends that have been observed in previous works. A qualitative analysis of the execution time and uncertainty for the R2S and D1S workflows suggests that the D1S method would attain a higher figure of merit.

D1S method↗
DOE OSTI2025

1D model of SOL with self consistent calculation of non-coronalradiation and applications to shallow field line angles

A 1D model of the scrape off layer (SOL) is created with a physics based calculation of the impurity radiation and the inclusion of the perpendicular heat flux q ⊥ compared to previous 1D models. The calculation of the impurity radiation includes the addition of a model using parallel and perpendicular motion to calculate the impurity confinement time τ and the inclusion of charge exchange between neutral hydrogen and impurity ions. Reasonable agreement is found between the model and the 2D fluid code SOLPS-ITER. Additionally, an improvement is shown over the constant τ used in previous works The model is used to examine the effects of shallow field line angles at ITER levels of parallel heat flux (q || ). A large increase in radiation results in an increase in the upstream parallel heat flux which can still be in detachment at shallow field line angles for both q ⊥ and the calculated τ for traditional impurities (argon and nitrogen) as well as boron. The physics behind this increase in radiation at shallow field line angles is shown to be a decrease in τ and a change in the temperature profile with the inclusion of q ⊥ .

ITER↗
DOE OSTI2025

Efficient calculation of self magnetic field, self-force, and self-inductance for electromagnetic coils with rectangular cross-section

Abstract For designing high-field electromagnets, the Lorentz force on coils needs to be computed in order to design suitable support structures, and the inductance should be computed to evaluate the stored energy and dynamics. Also, the magnetic field and its variation inside the conductor is of interest for computing stress and strain, and due to superconducting quench limits. For these force, inductance, energy, and internal field calculations, the coils cannot be naively approximated as infinitesimally thin filaments due to divergences when the source and evaluation points coincide, so more computationally demanding calculations are usually required, resolving the finite cross-section of the conductors. Here, we present a new alternative method that enables the internal magnetic field vector, self-force, and self-inductance to be computed rapidly and accurately within a 1D filament model. The method is applicable to coils for which the curve center-line can have general noncircular shape, as long as the conductor width is small compared to the radius of curvature. This paper extends a previous calculation for circular-cross-section conductors (Hurwitz et al 2024 IEEE Trans. Magn. ) to consider the case of rectangular cross-section. The reduced model is derived by rigorous analysis of the singularity, regularizing the filament integrals such that they match the true high-dimensional integrals at high coil aspect ratio. The new filament model exactly recovers analytic results for a circular coil, and is shown to accurately reproduce full finite-cross-section calculations for a non-planar coil of a stellarator magnetic fusion device. Due to the efficiency of the model here, it is well suited for use inside design optimization.

Landreman, Matt (ORCID:000000027233577X)↗
DOE OSTI2024

Molecular NMR shieldings, J -couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Best practices for photovoltaic performance loss rate calculations

Abstract The performance loss rate (PLR) is a vital parameter for the time-dependent assessment of photovoltaic (PV) system performance and health state. Although this metric can be calculated in a relatively straightforward manner, it is challenging to achieve accurate and reproducible results with low uncertainty. Furthermore, the temporal evolution of PV system performance is usually nonlinear, but in many cases a linear evaluation is preferred as it simplifies the assessment and it is easier to evaluate. As such, the search for a robust and reproducible calculation methodology providing reliable linear PLR values across different types of systems and conditions has been the focus of many research activities in recent years. In this paper, the determination of PV system PLR using different pipelines and approaches is critically evaluated and recommendations for best practices are given. As nonlinear PLR assessments are fairly new, there is no consent on how to calculate reliable values. Several promising nonlinear approaches have been developed recently and are presented as tools to evaluate the PV system performance in great detail. Furthermore, challenges are discussed with respect to the PLR calculation but also opportunities for differentiating individual performance losses from a generic PLR value having the potential of enabling actionable insights for maintenance.

14 SOLAR ENERGY↗
DOE OSTI2026

Exploratory calculation of 𝐾 L → 𝜇 + ⁢𝜇 − decay from lattice QCD at physical pion mass

We compute the complex, long-distance two-photon-exchange amplitude which contributes to the rare 𝐾 L → 𝜇 + ⁢𝜇 − decay from lattice QCD. We use a 24 3 × 64 physical-pion-mass gauge field ensemble at an inverse lattice spacing of 1.023 GeV and a QED ∞ -based formalism. Our implementation strategies for all five non-SU(3)-flavor-suppressed diagram topologies are given in detail. We achieve a 25% statistical precision on the dispersive part of this long-distance amplitude. This calculation is carried out with 2+1 quark flavors and therefore requires the addition of counterterms to compensate for the absence of the Glashow-Iliopoulos-Maiani mechanism. These counterterms are not included in the current calculation and will be the subject of a second paper. Although a direct comparison to experiment cannot yet be made because of those omitted counterterms, the present exploratory calculation allows one to identify principal sources of statistical uncertainty in this calculation. The precision of our results is limited by the reconstruction of the physical contribution of the 𝜂 intermediate state, for which various strategies are tested and compared.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements

Electronic structure calculations based on density functional theory (DFT) give quantitatively accurate predictions of properties of most materials containing light elements. For heavy materials, and in particular for f -electron systems, DFT based methods can fail both qualitatively and quantitatively for two distinct reasons: their failure to describe confinement effects arising from localized f -electron behavior and their incomplete or approximate treatment of relativity. In addition, different methods for incorporating relativistic effects, which give identical results in most light materials, can give different predictions in heavy elements. In order to develop a quantitative capability for calculating the properties of these materials, it is essential to separate the predictions of the underlying equations from the uncertainty introduced in approximations used in computation. Working toward that goal, here we have developed a code, called dirac-fp , which is based directly on solving the Dirac-Kohn-Sham equations and uses the full-potential linear muffin-tin orbital (FP-LMTO) approach to electronic structure. In order to assess the performance of dirac-fp , we perform calculations on three different face-centered cubic materials using different approximate treatments of relativity: the scalar relativistic (SR) approach commonly used in most solid-state DFT codes, the scalar relativistic plus spin-orbit coupling corrections (SR+SO) approach which includes spin-orbit coupling self-consistently using the SR states inside the muffin tins, and the Dirac-Kohn-Sham (Dirac) approach implemented in dirac-fp . Performing calculations on thorium, in which relativistic effects should be strong, aluminum, in which relativistic effects should be negligible, and gold, in which relativistic effects play an intermediate role, we find that the Dirac approach is able to provide theoretically consistent results in the electronic structure and ground-state properties across all three materials.

3-dimensional systems↗
DOE OSTI2022

Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations

Inelastic neutron scattering measurements were performed with a time-of-flight chopper spectrometer to observe phonons in all parts of the Brillouin zone of a single crystal of cuprite Cu 2 O. We reduced the experimental data to phonon dispersions in the high-symmetry directions, and changes between 10 and 300 K are reported. In this paper, we show ab initio quasiharmonic (QH) and anharmonic (AH) calculations of phonon dispersions. We performed all AH calculations with a temperature-dependent effective potential method. Both QH and AH calculations account for the small negative thermal expansion of cuprite at low temperatures. However, the measured temperature-dependent phonon behavior was predicted more accurately with the AH calculations than the QH ones. Nevertheless, at 300 K, the cubic AH used in this paper did not entirely account for the experimental phonon dispersions in cuprite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Self-consistent quasiparticle G W and hybrid functional calculations for Al/InAs/Al heterojunctions: Band offset and spin-orbit coupling effects

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle G W (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2020

Neutron-rich calcium isotopes within realistic Gamow shell model calculations with continuum coupling

Based on the realistic nuclear force of the high-precision CD-Bonn potential, we have performed comprehensive calculations for neutron-rich calcium isotopes using the Gamow shell model (GSM) which includes resonance and continuum. The realistic GSM calculations produce well binding energies, one- and two-neutron separation energies, predicting that 57 Ca is the heaviest bound odd isotope and 70 Ca is the dripline nucleus. Resonant states are predicted, which provides useful information for future experiments on particle emissions in neutron-rich calcium isotopes. Shell evolutions in the calcium chain around neutron numbers $\textit{N}$ = 32, 34, and 40 are understood by calculating effective single-particle energies, the excitation energies of the first 2 + states and two-neutron separation energies. The calculations support shell closures at 52 Ca ($\textit{N}$ = 32) and 54 Ca ($\textit{N}$ = 34) but show a weakening of shell closure at 60 Ca ($\textit{N}$ = 40). Finally, the possible shell closure at 70 Ca ($\textit{N}$ = 50) is predicted.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nuclear charge densities in spherical and deformed nuclei: Toward precise calculations of charge radii

Precise measurements of atomic transitions affected by electron-nucleus hyperfine interactions offer sensitivity to explore basic properties of the atomic nucleus and study fundamental symmetries, including the search for new physics beyond the standard model of particle physics. Specifically, such measurements, augmented by atomic and nuclear calculations, will enable extraction of the higher-order radial moments of the charge-density distribution in spherical and deformed nuclei. The new data impose higher precision requirements on a theoretical description. The nuclear charge density is composed of the proton point distribution folded with the nucleonic charge distributions. The latter induce subtle relativistic corrections due to the coupling of nucleon magnetic moments with the nuclear spin-orbit density. Additional corrections come from the effect of center-of-mass projection. We assess the precision of nuclear charge density calculations by studying the behavior of relativistic and center-of-mass motion corrections to the second and fourth charge radial moments. Special attention has been paid to the magnetic spin-orbit density associated with the local variations of the spin-orbit current. The calculations for semimagic and open-shell nuclei are performed in the framework of self-consistent mean-field theory using quantified energy density functionals and density-dependent pairing forces. We used the general expression for the spin-orbit form factor that is valid for spherical and deformed nuclei. We studied the impact of various correction terms on the charge radii, fourth radial moments, diffraction radii, and surface thickness of spherical and deformed nuclei. The spin-orbit corrections to charge radial moments and surface thickness show strong shell fluctuations which can make an appreciable effect when aiming at high-precision predictions of isotopic shifts. The inclusion of relativistic and center-of-mass corrections impacts the quality of energy density functionals optimized to charge radii data. To establish reliable constraints on the existence of new forces from isotope shift measurements, precise calculations of nuclear charge densities of deformed nuclei are needed. The proper inclusion of the spin-orbit charge density and other correction terms is essential when aiming at extraction of subtle effects which become particularly visible in isotopic trends. It is also important when developing high-quality nuclear energy density functionals optimized using heterogeneous datasets involving absolute charge radii, differential charge radii, and charge form factor properties deduced from electron-scattering data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Multimodal fission from self-consistent calculations

When multiple fission modes coexist in a given nucleus, distinct fragment yield distributions appear. Multimodal fission has been observed in a number of fissioning nuclei spanning the nuclear chart, and this phenomenon is expected to affect the nuclear abundances synthesized during the rapid neutron-capture process (𝑟-process). In this study, we generalize the previously proposed hybrid model for fission-fragment yield distributions to predict competing fission modes and estimate the resulting yield distributions. Here, our framework allows for a comprehensive large-scale calculation of fission-fragment yields suited for 𝑟-process nuclear network studies. Nuclear density functional theory is employed to obtain the potential energy and collective inertia tensor on a multidimensional collective space defined by mass multipole moments. Fission pathways and their relative probabilities are determined using the nudged elastic band method. Based on this information, mass and charge fission yields are predicted using the recently developed hybrid model. Fission properties of fermium isotopes are calculated in the axial quadrupole-octupole collective space for three energy density functionals (EDFs). Disagreement between the EDFs appears when multiple fission modes are present. Within our framework, the UNEDF⁢1 HFB EDF agrees best with experimental data. Calculations in the axial quadrupole-octupole-hexadecapole collective space improve the agreement with the experiment for SkM*. We also discuss the sensitivity of fission predictions on the choice of EDF for several superheavy nuclei. Fission-fragment yield predictions for nuclei with multiple fission modes are sensitive to the underlying EDF. For large-scale calculations in which a minimal number of collective coordinates is considered, UNEDF⁢1 HFB provides the best description of experimental data, though the sensitivity motivates robust quantification of the uncertainties of the theoretical model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

High-temperature ion-thermal behavior from average-atom calculations

Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a measure of the asymptotic freedom of the ion at high temperature, and thus of the change in heat capacity from six to three quadratic degrees of freedom per atom. A functional form for free energy was proposed based on the Maxwell-Boltzmann distribution as a correction to the Debye free energy, with a single free parameter representing the effective density of potential modes to be saturated. Finally, this parameter was investigated using molecular dynamics simulations, and found to be ~0.2 per atom. In this way, the ion-thermal contribution can be calculated for a wide-range equation of state (EOS) without requiring a large number of molecular dynamics simulations. Example calculations were performed for carbon, including the sensitivity of key EOS loci to ionic freedom.

74 ATOMIC AND MOLECULAR PHYSICS↗