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DOE OSTI2015

SMALL-SCALE MAGNETIC ISLANDS IN THE SOLAR WIND AND THEIR ROLE IN PARTICLE ACCELERATION. I. DYNAMICS OF MAGNETIC ISLANDS NEAR THE HELIOSPHERIC CURRENT SHEET

Increases of ion fluxes in the keV–MeV range are sometimes observed near the heliospheric current sheet (HCS) during periods when other sources are absent. These resemble solar energetic particle events, but the events are weaker and apparently local. Conventional explanations based on either shock acceleration of charged particles or particle acceleration due to magnetic reconnection at interplanetary current sheets (CSs) are not persuasive. We suggest instead that recurrent magnetic reconnection occurs at the HCS and smaller CSs in the solar wind, a consequence of which is particle energization by the dynamically evolving secondary CSs and magnetic islands. The effectiveness of the trapping and acceleration process associated with magnetic islands depends in part on the topology of the HCS. We show that the HCS possesses ripples superimposed on the large-scale flat or wavy structure. We conjecture that the ripples can efficiently confine plasma and provide tokamak-like conditions that are favorable for the appearance of small-scale magnetic islands that merge and/or contract. Particles trapped in the vicinity of merging islands and experiencing multiple small-scale reconnection events are accelerated by the induced electric field and experience first-order Fermi acceleration in contracting magnetic islands according to the transport theory of Zank et al. We present multi-spacecraft observations of magnetic island merging and particle energization in the absence of other sources, providing support for theory and simulations that show particle energization by reconnection related processes of magnetic island merging and contraction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Horizon-preserving dualities and perturbations in non-canonical scalar field cosmologies

We generalize the cosmological duality between inflation and cyclic contraction under the interchange a↔H to the case of non-canonical scalar field theories with varying speed of sound. The single duality in the canonical case generalizes to a family of three dualities constructed to leave the cosmological acoustic horizon invariant. We find three classes of models: (I) DBI inflation, (II) the non-canonical generalization of cyclic contraction, and (III) a new cosmological solution with rapidly decreasing speed of sound and relatively slowly growing scale factor, which we dub stalled cosmology. We construct dual analogs to the inflationary slow roll approximation, and solve for the curvature perturbation in all three cases. Both cyclic contraction and stalled cosmology predict a strongly blue spectrum for the curvature perturbations inconsistent with observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Fermi-LAT constraints on dark matter annihilation cross section from observations of the Fornax cluster

We analyze 2.8-yr data of 1–100 GeV photons for clusters of galaxies, collected with the Large Area Telescope onboard the Fermi satellite. By analyzing 49 nearby massive clusters located at high Galactic latitudes, we find no excess gamma-ray emission towards directions of the galaxy clusters. Using flux upper limits, we show that the Fornax cluster provides the most stringent constraints on the dark matter annihilation cross section. Stacking a large sample of nearby clusters does not help improve the limit for most dark matter models. This suggests that a detailed modeling of the Fornax cluster is important for setting robust limits on the dark matter annihilation cross section based on clusters. We therefore perform the detailed mass modeling and predict the expected dark matter annihilation signals from the Fornax cluster, by taking into account effects of dark matter contraction and substructures. By modeling the mass distribution of baryons (stars and gas) around a central bright elliptical galaxy, NGC 1399, and using a modified contraction model motivated by numerical simulations, we show that the dark matter contraction boosts the annihilation signatures by a factor of 4. For dark matter masses around 10 GeV, the upper limit obtained on the annihilation cross section times relative velocity is (σν)∼<(2–3) × 10{sup −25} cm{sup 3} s{sup −1}, which is within a factor of 10 from the value required to explain the dark matter relic density. This effect is more robust than the annihilation boost due to substructure, and it is more important unless the mass of the smallest subhalos is much smaller than that of the Sun.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Two field matter bounce cosmology

We re-examine the non-singular Matter Bounce scenario first developed in [20], which starts with a matter-dominated period of contraction and transitions into an Ekpyrotic phase of contraction. We consider both matter fields, the first of which plays the role of regular matter, and the second of which is responsible for the non-singular bounce. Since the dominant matter field is massive, the induced curvature fluctuations are initially not scale-invariant, whereas the fluctuations of the second scalar field (which are initially entropy fluctuations) are scale-invariant. We study the transfer of the initial entropy perturbations into curvature fluctuations in the matter-dominated phase of contraction and show that the latter become nearly scale invariant on large scales but are blue tilted on small scales. We study the evolution of both curvature and entropy fluctuations through the bounce, and show that both have a scale-invariant spectrum which is blue-tilted on small scales. However, we find that the entropy fluctuations have an amplitude that is much smaller than that of the curvature perturbations, due to gravitational amplification of curvature perturbations during the bounce phase.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

An exposition on Friedmann cosmology with negative energy densities

How would negative energy density affect a classic Friedmann cosmology? Although never measured and possibly unphysical, certain realizations of quantum field theories leaves the door open for such a possibility. In this paper we analyze the evolution of a universe comprising varying amounts of negative energy forms. Negative energy components have negative normalized energy densities, Ω < 0. They include negative phantom energy with an equation of state parameter w < −1, negative cosmological constant: w=−1, negative domain walls: w = −2/3, negative cosmic strings: w=−1/3, negative mass: w = 0, negative radiation: w = 1/3 and negative ultralight: w > 1/3. Assuming that such energy forms generate pressure like perfect fluids, the attractive or repulsive nature of negative energy components are reviewed. The Friedmann equation is satisfied only when negative energy forms are coupled to a greater magnitude of positive energy forms or positive curvature. We show that the solutions exhibit cyclic evolution with bounces and turnovers.The future and fate of such universes in terms of curvature, temperature, acceleration, and energy density are reviewed. The end states are dubbed ''big crunch,' '' big void,' or ''big rip' and further qualified as ''warped',''curved', or ''flat',''hot' versus ''cold', ''accelerating' versus ''decelerating' versus ''coasting'. A universe that ends by contracting to zero energy density is termed ''big poof.' Which contracting universes ''bounce' in expansion and which expanding universes ''turnover' into contraction are also reviewed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Elementary particles in the early Universe

The high-temperature limit of the Standard Model generated by the contractions of gauge groups is discussed. Contraction parameters of gauge group SU(2) of the Electroweak Model and gauge group SU(3) of Quantum Chromodynamics are taken identical and tending to zero when the temperature increases. Properties of the elementary particles change drastically at the infinite temperature limit: all particles lose masses, all quarks are monochromatic. Electroweak interactions become long-range and are mediated by neutral currents. Particles of different kind do not interact. It looks like some stratification with only one sort of particles in each stratum. The Standard Model passes in this limit through several stages, which are distinguished by the powers of the contraction parameter. For any stage intermediate models are constructed and the exact expressions for the respective Lagrangians are presented. The developed approach describes the evolution of the Standard Model in the early Universe from the Big Bang up to the end of several nanoseconds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Transfer matrix computation of generalized critical polynomials in percolation

Percolation thresholds have recently been studied by means of a graph polynomial PB(p), henceforth referred to as the critical polynomial, that may be defined on any periodic lattice. The polynomial depends on a finite subgraph B, called the basis, and the way in which the basis is tiled to form the lattice. The unique root of P B (p) in [0, 1] either gives the exact percolation threshold for the lattice, or provides an approximation that becomes more accurate with appropriately increasing size of B. Initially P B (p) was defined by a contraction-deletion identity, similar to that satisfied by the Tutte polynomial. Here, we give an alternative probabilistic definition of P B (p), which allows for much more efficient computations, by using the transfer matrix, than was previously possible with contraction-deletion. We present bond percolation polynomials for the (4, 82), kagome, and (3, 122) lattices for bases of up to respectively 96, 162, and 243 edges, much larger than the previous limit of 36 edges using contraction-deletion. We discuss in detail the role of the symmetries and the embedding of B. For the largest bases, we obtain the thresholds p c (4, 82) = 0.676 803 329 · · ·, p c (kagome) = 0.524 404 998 · · ·, p c (3, 122) = 0.740 420 798 · · ·, comparable to the best simulation results. We also show that the alternative definition of P B (p) can be applied to study site percolation problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Dark matter haloes of massive elliptical galaxies at z ∼ 0.2 are well described by the Navarro–Frenk–White profile

ABSTRACT We investigate the internal structure of elliptical galaxies at z ∼ 0.2 from a joint lensing–dynamics analysis. We model Hubble Space Telescope images of a sample of 23 galaxy–galaxy lenses selected from the Sloan Lens ACS (SLACS) survey. Whereas the original SLACS analysis estimated the logarithmic slopes by combining the kinematics with the imaging data, we estimate the logarithmic slopes only from the imaging data. We find that the distribution of the lensing-only logarithmic slopes has a median 2.08c ± 0.03 and intrinsic scatter 0.13 ± 0.02, consistent with the original SLACS analysis. We combine the lensing constraints with the stellar kinematics and weak lensing measurements, and constrain the amount of adiabatic contraction in the dark matter (DM) haloes. We find that the DM haloes are well described by a standard Navarro–Frenk–White halo with no contraction on average for both of a constant stellar mass-to-light ratio (M/L) model and a stellar M/L gradient model. For the M/L gradient model, we find that most galaxies are consistent with no M/L gradient. Comparison of our inferred stellar masses with those obtained from the stellar population synthesis method supports a heavy initial mass function (IMF) such as the Salpeter IMF. We discuss our results in the context of previous observations and simulations, and argue that our result is consistent with a scenario in which active galactic nucleus feedback counteracts the baryonic-cooling-driven contraction in the DM haloes.

Shajib, Anowar J.↗
DOE OSTI2016

Quartz: structural and thermodynamic analyses across the α ↔ β transition with origin of negative thermal expansion (NTE) in β quartz and calcite

The temperature variation, T , of the crystal structure of quartz, SiO 2 , from 298 to 1235 K was obtained with synchrotron powder X-ray diffraction data and Rietveld structure refinements. The polymorphic transformation from P 3 2 21 (low- T , α quartz) to P 6 2 22 (high- T , β quartz) occurs at a transition temperature, T tr = 847 K. The T variations of spontaneous strains and several structural parameters are fitted to an order parameter, Q , using Landau theory. The change in Si atom coordinate, Si x , gives T tr - T c = 0.49 K, which indicates an α ↔ β transition that is weakly first order and nearly tricritical in character ( Q 4 ∝ T ). Strains give higher T tr - T c values (≃ 7 K). Other fitted parameters are the oxygen O z coordinate, Si—Si distance, Si—O—Si and φ angles, and intensity of the (111) reflection, I 111 . In α quartz, the Si—Si distance increases with T because of cation repulsion, so the Si—O—Si angle increases (and φ decreases) and causes the thermal expansion of the framework structure that consists of corner-sharing distorted rigid SiO 4 tetrahedra. The Si—Si distances contract with T and cause negative thermal expansion (NTE) in β quartz because of increasing thermal librations of the O atom in the Si—O—Si linkage that occur nearly perpendicular to the Si—Si contraction. In calcite, CaCO 3 , the short Ca—Ca distance expands with T , but the next-nearest Ca—Ca distance, which is of equal length to the a axis, contracts with T and causes NTE along the a axis. The thermal librations of the atoms in the rigid CO 3 group increase with T along the c axis.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Blockchain: A Path to Grid Modernization and Cyber Resiliency

Blockchain may help solve several complex problems related to integrity and trustworthiness of rapid, distributed, complex energy transactions and data exchanges. In a move towards resilience, blockchain commoditizes trust and enables automated smart contracts to support auditable multiparty transactions based on predefined rules between distributed energy providers and customers. Blockchain based smart contracts also help remove the need to interact with third-parties, facilitating the adoption and monetization of distributed energy transactions and exchanges, both energy flows as well as financial transactions. This may help reduce transactive energy costs and increase the security and sustainability of distributed energy resource (DER) integration, helping to remove barriers to a more decentralized and resilient power grid. This paper explores the application of blockchain and smart contracts to improve smart grid cyber resiliency and secure transactive energy applications.

Mylrea, Michael E.↗
DOE OSTI2018

Evolutionary and demographic correlates of Pleistocene coastline changes in the Sicilian wall lizard Podarcis wagleriana

Abstract Aim Emergence of coastal lowlands during Pleistocene ice ages might have provided conditions for glacial expansions (demographic and spatial), rather than contraction, of coastal populations of temperate species. Here, we tested these predictions in the insular endemic Sicilian wall lizard Podarcis wagleriana . Location Sicily and neighbouring islands. Methods We sampled 179 individuals from 45 localities across the whole range of P. wagleriana . We investigated demographic and spatial variations through time using Bayesian coalescent models (Bayesian phylogeographic reconstruction, Extended Bayesian Skyline plots, Isolation‐with‐migration models) based on multilocus DNA sequence data. We used species distribution modelling to reconstruct present and past habitat suitability. Results We found two main lineages distributed in the east and west portions of the current species range and a third lineage restricted to a small area in the north of Sicily. Multiple lines of evidence from palaeogeographic (shorelines), palaeoclimatic (species distribution models), and multilocus genetic data (demographic and spatial Bayesian reconstructions) indicate that these lineages originated in distinct refugia, located in the north‐western and south‐eastern coastal lowlands, during Middle Pleistocene interglacial phases, and came into secondary contact following demographic and spatial expansions during the last glacial phase. Main conclusions This scenario of interglacial contraction and glacial expansion is in sharp contrast with patterns commonly observed in temperate species on the continent but parallels recent findings on other Mediterranean island endemics. Such a reverse expansion–contraction ( EC ) dynamic has been likely associated with glacial increases of climatically suitable coastal lowlands, suggesting this might be a general pattern in Mediterranean island species and also in other coastal regions strongly affected by glacial marine regressions during glacial episodes. This study provides explicit predictions and some methodological recommendations for testing the reverse EC model in other region and taxa.

Senczuk, Gabriele↗
DOE OSTI2015

SU-E-P-21: Impact of MLC Position Errors On Simultaneous Integrated Boost Intensity-Modulated Radiotherapy for Nasopharyngeal Carcinoma

Purpose: To investigate the impact of MLC position errors on simultaneous integrated boost intensity-modulated radiotherapy (SIB-IMRT) for patients with nasopharyngeal carcinoma. Methods: To compare the dosimetric differences between the simulated plans and the clinical plans, ten patients with locally advanced NPC treated with SIB-IMRT were enrolled in this study. All plans were calculated with an inverse planning system (Pinnacle3, Philips Medical System{sub )}. Random errors −2mm to 2mm{sub )},shift errors{sub (} 2mm,1mm and 0.5mm) and systematic extension/ contraction errors (±2mm, ±1mm and ±0.5mm) of the MLC leaf position were introduced respectively into the original plans to create the simulated plans. Dosimetry factors were compared between the original and the simulated plans. Results: The dosimetric impact of the random and system shift errors of MLC position was insignificant within 2mm, the maximum changes in D95% of PGTV,PTV1,PTV2 were-0.92±0.51%,1.00±0.24% and 0.62±0.17%, the maximum changes in the D0.1cc of spinal cord and brainstem were 1.90±2.80% and −1.78±1.42%, the maximum changes in the Dmean of parotids were1.36±1.23% and −2.25±2.04%.However,the impact of MLC extension or contraction errors was found significant. For 2mm leaf extension errors, the average changes in D95% of PGTV,PTV1,PTV2 were 4.31±0.67%,4.29±0.65% and 4.79±0.82%, the averaged value of the D0.1cc to spinal cord and brainstem were increased by 7.39±5.25% and 6.32±2.28%,the averaged value of the mean dose to left and right parotid were increased by 12.75±2.02%,13.39±2.17% respectively. Conclusion: The dosimetric effect was insignificant for random MLC leaf position errors up to 2mm. There was a high sensitivity to dose distribution for MLC extension or contraction errors.We should pay attention to the anatomic changes in target organs and anatomical structures during the course,individual radiotherapy was recommended to ensure adaptive doses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-J-66: Anatomy Deformation Based Comparison Between One-Step and Two-Step Optimization for Online ART

Purpose: This study investigated that how the quality of adapted plan was affected by inter-fractional anatomy deformation by using one-step and two-step optimization for on line adaptive radiotherapy (ART) procedure. Methods: 10 lung carcinoma patients were chosen randomly to produce IMRT plan by one-step and two-step algorithms respectively, and the prescribed dose was set as 60 Gy on the planning target volume (PTV) for all patients. To simulate inter-fractional target deformation, four specific cases were created by systematic anatomy variation; including target superior shift 0.5 cm, 0.3cm contraction, 0.3 cm expansion and 45-degree rotation. Based on these four anatomy deformation, adapted plan, regenerated plan and non-adapted plan were created to evaluate quality of adaptation. Adapted plans were generated automatically by using one-step and two-step algorithms respectively to optimize original plans, and regenerated plans were manually created by experience physicists. Non-adapted plans were produced by recalculating the dose distribution based on corresponding original plans. The deviations among these three plans were statistically analyzed by paired T-test. Results: In PTV superior shift case, adapted plans had significantly better PTV coverage by using two-step algorithm compared with one-step one, and meanwhile there was a significant difference of V95 by comparison with adapted and non-adapted plans (p=0.0025). In target contraction deformation, with almost same PTV coverage, the total lung received lower dose using one-step algorithm than two-step algorithm (p=0.0143,0.0126 for V20, Dmean respectively). In other two deformation cases, there were no significant differences observed by both two optimized algorithms. Conclusion: In geometry deformation such as target contraction, with comparable PTV coverage, one-step algorithm gave better OAR sparing than two-step algorithm. Reversely, the adaptation by using two-step algorithm had higher efficiency and accuracy as target occurred position displacement. We want to thank Dr. Lei Xing and Dr. Yong Yang in the Stanford University School of Medicine for this work. This work was jointly supported by NSFC (61471226), Natural Science Foundation for Distinguished Young Scholars of Shandong Province (JQ201516), and China Postdoctoral Science Foundation (2015T80739, 2014M551949).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

WE-FG-BRA-10: Radiodosimetry of a Novel Alpha Particle Therapy Targeted to Uveal Melanoma: Absorbed Dose to Organs in Mice

Purpose: The melanocortin-1 receptor (MC1R) is expressed in 94% of uveal melanomas and is described as an ideal target for this untreatable disease. MC1RL is a high affinity MC1R specific peptidomimetic ligand that can serve as a scaffold for therapeutic conjugates such as alpha particle emitting isotopes. The purpose of this study was to assess normal tissue distribution and risk as a result of using the DOTA chelator conjugated to MC1RL to deliver {sup 225}Ac: MC1RL-DOTA-{sup 225}Ac. Methods: 17 non-tumor bearing BALB/c mice were intravenously injected with the novel MC1RL-DOTA-{sup 225}Ac radiopharmaceutical with an average initial administered activity of 2.5 µCi. After the injection, three groups of animals (6, 6, and 5 per group) were euthanized at 24, 48, and 96 hour time points. A total of 11 organs of interest were harvested at each time point including kidneys and liver. Since the emitted alpha particles from {sup 225}Ac and its daughter products are not easy to detect directly, the isomeric gamma spectra were measured instead in the tissue samples using a modified Atomlab™ Gamma Counter (Biodex Medical Systems, Inc) and converted using factors for gamma ray abundance per alpha decay. Dosimetry was performed using measured radioactivity distribution in organs and the generalized internal dosimetry schema of MIRD pamphlet #21. Results: Our calculations have shown that the maximum absorbed dose was delivered to the liver with a total of 47 cGy per 96 hour period. The average dose per kidney was calculated to be 21 cGy. Heart, brain, lung, spleen, skin doses ranged from 0.01 to 1 cGy over the same time period. All animals gained weight over the 110 day decay period and no organ damage was observed by pathology. Conclusion: Based on our results, the risk of using the MC1RL-DOTA-{sup 225}Ac compound is relatively small in terms of deterministic radiation effects. Funding Support: NIH/NCI P50CA168536-03 Skin SPORE; NIH/NCI Phase I SBIR Contract #HHSN261201500067C; Imaging and Technology Center of Excellence at Moffitt. Disclosures and Conflict of Interest: Collaboration with Modulation Therapeutics, Inc.(MTI) and has been partially funded by sub-contracts from MTI via collaboration on a NIH/NCI phase I SBIR contract.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Optimizing the Four-Index Integral Transform Using Data Movement Lower Bounds Analysis

The four-index integral transform is a fundamental and computationally demanding calculation used in many computational chemistry suites such as NWChem. It transforms a four-dimensional tensor from an atomic basis to a molecular basis. This transformation is most efficiently implemented as a sequence of four tensor contractions that each contract a four-dimensional tensor with a two-dimensional transformation matrix. Differing degrees of permutation symmetry in the intermediate and final tensors in the sequence of contractions cause intermediate tensors to be much larger than the final tensor and limit the number of electronic states in the modeled systems. Loop fusion, in conjunction with tiling, can be very effective in reducing the total space requirement, as well as data movement. However, the large number of possible choices for loop fusion and tiling, and data/computation distribution across a parallel system, make it challenging to develop an optimized parallel implementation for the four-index integral transform. We develop a novel approach to address this problem, using lower bounds modeling of data movement complexity. We establish relationships between available aggregate physical memory in a parallel computer system and ineffective fusion configurations, enabling their pruning and consequent identification of effective choices and a characterization of optimality criteria. This work has resulted in the development of a significantly improved implementation of the four-index transform that enables higher performance and the ability to model larger electronic systems than the current implementation in the NWChem quantum chemistry software suite.

Rajbhandari, Samyam↗
DOE OSTI2019

GeneDrugRepo.sol

An entry to the IDASH PRIVACY & SECURITY WORKSHOP 2019 - secure genome analysis competition, Track I: Distributed Gene-Drug Interaction Data Sharing based on Blockchain and Smart Contracts. The entire codebase is comprised of a single solidity file, GeneDrugRepo.sol. Solidity is a smart contract language for the Ethereum blockchain platform. SAND2019-13419 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Pattengale, Nicholas↗
DOE OSTI2023

NbTaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.

36 MATERIALS SCIENCE↗
DOE OSTI2023

NbTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-tantalum (Nb-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

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