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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Development and evaluation of a skeletal mechanism for EHN additized gasoline mixtures in large Eddy simulations of HCCI combustion

Advanced Low Temperature Combustion modes, such as the Sandia proposed Additive-Mixing Fuel Injection (AMFI), can unlock significant potential to boost fuel conversion efficiency and ultimately improve the energy conversion of internal combustion engines. This is a novel improved combustion process that is enabled by supplying small (<5%) variable amounts of autoignition improver to the fuel to enhance the engine operation and control. Common, diesel-fuel ignition-quality enhancing additive, 2-ethylexyl nitrate (EHN), is doped into gasoline to enable Sandia LTGC + AMFI combustion. This manuscript focuses on the development of a reduced sub-mechanism for EHN chemical kinetics at engine relevant conditions that is implemented into a skeletal mechanism for chemical kinetic studies of gasoline surrogate fuels. The mechanism validation utilized zero-dimensional numerical simulations and comparison to shock tube ignition-delay data of pure and EHN-doped n-heptane. Additional validation is presented with Homogeneous Charge Compression-Ignition (HCCI) engine data of pure and EHN-doped research-grade E10 gasoline. Then, the mechanism was deployed in a 3-D computational fluid dynamics (CFD) using Large Eddy Simulations (LES) to model the HCCI engine experiments of 0.4% vol EHN additized E10 gasoline at several equivalence ratios. Simulations showed a very good performance of the mechanism, and the model accurately reproduced (a) the ignition point, (b) combustion phasing, (c) combustion duration, and (d) the peak of the heat release rates of the engine experiments. The results show that EHN promotes Low-Temperature Heat Release, ultimately driving the gasoline to autoignite at thermodynamic conditions where the fuel would not otherwise ignite. Overall, this work demonstrates a viable reduced chemical-kinetic mechanism for EHN and shows that it can be combined with a skeletal gasoline mechanism for CFD-LES analysis of well-mixed LTGC that matches well with experimental results. The CFD-LES analysis also shows the spatial distribution of EHN-fuel interactions that control the autoignition throughout the combustion chamber.

Guleria, Gaurav↗
DOE OSTI2022

Lightning strike prediction at the Savannah River Site

At the Savannah River Site, employees receive warnings about lightning only after three strikes have already occurred near the site. In order to increase employee safety, it is preferential to warn employees of a lightning threat much sooner. We used data from an on-site Electric Field Mill to measure values of the atmospheric electric charge. We also used lightning detection data from the National Lightning Detection Network and the Geostationary Lightning Mapper. By comparing the data of each, we can determine how long before or after a lightning strike did the Electric Field Mill first measure within our lightning detection threshold. If the detection threshold occurs before the strike does, this provides a lead time for knowing about lightning risks before they happen. Our findings conclude that 95% of lightning strikes have a lead time in the electric field where we can predict the lightning before it occurs and warn employees of the potential lightning threat. However, our lightning detection threshold can occur even without lightning or precipitation. Finding how these false lightning alarms affect our data is necessary to improving the lightning warning system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

ENDF/B-VIII.1: Updated Nuclear Reaction Data Library for Science and Applications

The ENDF/B-VIII.1 library is the newest recommended evaluated nuclear data file by the Cross Section Evaluation Working Group (CSEWG) for use in nuclear science and technology applications, and incorporates advances made in the six years since the release of ENDF/B-VIII.0. Among key advances made are that the 239 Pu file was reevaluated by a joint international effort and that updated 16,18 O, 19 F, 28–30 Si, 50–54 Cr, 55 Mn, 54,56,57 Fe, 63,65 Cu, 139 La, 233,235,238 U, and 240,241 Pu neutron nuclear data from the IAEA coordinated INDEN collaboration were adopted. Over 60 neutron dosimetry cross sections were adopted from the IAEA's IRDFF-II library. In addition, the new library includes significant changes for 3 He, 6 Li, 9 Be, 51 V, 88 Sr, 103 Rh, 140,142 Ce, Dy, 181 Ta, Pt, 206–208 Pb, and 234,236 U neutron data, and new nuclear data for the photonuclear, charged-particle and atomic sublibraries. Numerous thermal neutron scattering kernels were reevaluated or provided for the very first time. On the covariance side, work was undertaken to introduce better uncertainty quantification standards and testing for nuclear data covariances. The significant effort to reevaluate important nuclides has reduced bias in the simulations of many integral experiments with particular progress noted for fluorine, copper, and stainless steel containing benchmarks. Data issues hindered the successful deployment of the previous ENDF/B-VIII.0 for commercial nuclear power applications in high burnup situations. These issues were addressed by improving the 238 U and 239,240,241 Pu evaluated data in the resonance region. The new library performance as a function of burnup is similar to the reference ENDF/B-VII.1 library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

First Simultaneous Measurement of Differential Muon-Neutrino Charged-Current Cross Sections on Argon for Final States with and without Protons Using MicroBooNE Data

We report the first double-differential neutrino-argon cross section measurement made simultaneously for final states with and without protons for the inclusive muon neutrino charged-current interaction channel. The proton kinematics of this channel are further explored with a differential cross section measurement as a function of the leading proton’s kinetic energy that extends across the detection threshold. These measurements use data collected with the MicroBooNE detector from 6.4 × 10 20 protons on target from the Fermilab booster neutrino beam with a mean neutrino energy of ∼ 0.8 GeV . Extensive data-driven model validation utilizing the conditional constraint formalism is employed. This motivates enlarging the uncertainties with an empirical reweighting approach to minimize the possibility of extracting biased cross section results. The extracted nominal flux-averaged cross sections are compared to widely used event generator predictions revealing severe mismodeling of final states without protons for muon neutrino charged-current interactions, possibly from insufficient treatment of final state interactions. These measurements provide a wealth of new information useful for improving event generators which will enhance the sensitivity of precision measurements in neutrino experiments. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Optimization-based trip chain emulation for electrified ride-sourcing charging demand analyses

Range anxiety remains one of the key concerns for ride-sourcing drivers to adopt battery electric vehicles (BEVs). To investigate the feasibility of using BEVs for ride-sourcing services, we propose an optimization-based methodology to estimate the daily driving trip patterns of ride-sourcing vehicles based on widely available non-identifiable trip data. Furthermore, we investigate the charging needs of electrified ride-sourcing vehicles using agent-based simulation. The methodologies are illustrated through a case study in the city of Chicago. Through sensitivity analysis on driver working hours and initial charging status, we quantify the range of daily average vehicle miles traveled (VMT) per car and identify the hot spots of current public charging demand and potential unsatisfied charging demand. This study can be used to determine the priorities of future charging infrastructure investment to further mitigate range anxiety and promote the adoption of electrified ride-sourcing services

42 ENGINEERING↗
DOE OSTI2024

MEASURING CLAS12 D(E, E′Π±) CROSS SECTIONS FOR E4NU

Neutrino experiments need neutrino event generators such as GENIE to simulate neutrinonucleus (¿A) interactions in order to measure neutrino oscillations. We need eA data to validate GENIE. GENIE d(e, e') cross sections do not match data in the pion production region. Further analysis of this region can help constrain GENIE models. The goal of this project was to compare 4.244 GeV CLAS12 d(e, e'p±) cross sections to GENIE predictions. We analyzed data from the Fall 2019 run period of Run Group B (RG-B). We applied particle identification, fiducial, and vertex cuts on electron and charged pion candidates. We compared the measured data with events generated with GENIE and another generator called onepigen. We used onepigen to simulate single charged pion production and to calculate radiative corrections for the data. We submitted GENIE and onepigen events to the GEant4 Monte-Carlo (GEMC) simulation of CLAS12 and applied the same cuts we used on the data. We plotted cross sections as functions of W and binned the events in Q2, ¿pq, and Pp. We used 2D (Q2), 3D (Q2 with ¿pq or Pp), and 4D (Q2, ¿pq, and Pp) binning schemes. We found GENIE describes d(e, e'p±) cross sections better than expected. GENIE describes the data remarkably well in the 2D bins and some 3D and 4D bins. There are many discrepancies between GENIE and data in the other 3D and 4D bins. The results show that, relative to data, GENIE cross sections increase as Q2 increases, decrease as Pp increases, and fit best at low ¿pq. These results will help guide improvements to GENIE in order to reduce the systematic uncertainties in neutrino-oscillation experiments.

Fogler, Caleb [Old Dominion Univ., Norfolk, VA (Un↗
DOE OSTI2021

Effective point-charge analysis of crystal fields: Application to rare-earth pyrochlores and tripod kagome magnets 𝑅 ⁢3⁢ Mg⁢ 2 ⁢Sb⁢ 3⁢ O⁢ 14

An indispensable step to understand collective magnetic phenomena in rare-earth compounds is the determination of spatially anisotropic single-ion properties resulting from spin-orbit coupling and crystal field (CF). The CF Hamiltonian has a discrete energy spectrum—accessible to spectroscopic probes such as neutron scattering—controlled by a number of independent parameters reflecting the point symmetry of the magnetic sites. Determining these parameters in low-symmetry systems is often challenging. Here, we describe a general method to analyze CF excitation spectra using adjustable effective point-charges. We benchmark our method to existing neutron-scattering measurements on pyrochlore rare-earth oxides and obtain a universal point-charge model that describes a large family of related materials. We adapt this model to the newly discovered tripod kagome magnets (𝑅 3 ⁢Mg 2 ⁢Sb 3 ⁢O 14 , 𝑅 = Tb, Ho, Er, Yb) for which we report broadband inelastic neutron-scattering spectra. Analysis of these data using adjustable point-charges yields the CF wave functions for each compound. From this, we calculate thermomagnetic properties that accurately reflect our measurements on powder samples and predict the effective gyromagnetic tensor for pseudospin degrees of freedom—a crucial step to understand the exotic collective properties of these kagome magnets at low temperature. We present further applications of our method to other tripod kagome materials and triangular rare-earth compounds 𝑅⁢MgGaO 4 (𝑅 =Yb, Tm). Overall, this study establishes a widely applicable methodology to predict CF and single-ion properties of rare-earth compounds based on interpretable and adjustable models of effective point charges.

Crystal-field theory↗
DOE OSTI2021

Search for supersymmetry in events with four or more charged leptons in 139 fb -1 of $\sqrt{s}$ = 13 TeV pp collisions with the ATLAS detector

A search for supersymmetry in events with four or more charged leptons (electrons, muons and $\tau$-leptons) is presented. The analysis uses a data sample corresponding to 139 fb -1 of proton-proton collisions delivered by the Large Hadron Collider at $\sqrt{s}$ =13 TeV and recorded by the ATLAS detector. Four-lepton signal regions with up to two hadronically decaying $\tau$-leptons are designed to target several supersymmetric models, while a general five-lepton signal region targets any new physics phenomena leading to a final state with five charged leptons. Data yields are consistent with Standard Model expectations and results are used to set upper limits on contributions from processes beyond the Standard Model. Exclusion limits are set at the 95% confidence level in simplified models of general gauge-mediated supersymmetry, excluding higgsino masses up to 540 GeV. In R-parity-violating simplified models with decays of the lightest supersymmetric particle to charged leptons, lower limits of 1.6 TeV, 1.2 TeV, and 2.5 TeV are placed on wino, slepton and gluino masses, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

First Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

Accurate, reliable nuclear data is essential for the success of Federal missions such as nonproliferation, nuclear forensics, homeland security, national defense, space exploration, clean energy generation, and scientific research. Data access is also key to innovative commercial developments such as new medicines, automated industrial controls, energy exploration, energy security, nuclear reactor design, and isotope production. The United States Nuclear Data Program (USNDP) is the domestic custodian of nuclear data. In its April 2022 meeting, the DOE/NSF Nuclear Science Advisory Committee was charged with preparing two reports on nuclear data. In this first report, we review recent accomplishments of the USNDP and discuss complementary and collaborative international efforts. Detailed descriptions of nuclear data needs for basic science, nonproliferation, national security, nuclear energy together with medical and space applications are also presented. Lastly, a set of specific cross-cutting nuclear data needs with relevance for multiple applications areas are also identified for further discussion in a follow-on report planned for release at the end of January 2023.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Observing the onset of pressure-driven K-shell delocalization

The gravitational pressure in many astrophysical objects exceeds one gigabar (one billion atmospheres), creating extreme conditions where the distance between nuclei approaches the size of the K shell. This close proximity modifies these tightly bound states and, above a certain pressure, drives them into a delocalized state. Both processes substantially affect the equation of state and radiation transport and, therefore, the structure and evolution of these objects. Still, our understanding of this transition is far from satisfactory and experimental data are sparse. Here, in this work, we report on experiments that create and diagnose matter at pressures exceeding three gigabars at the National Ignition Facility where 184 laser beams imploded a beryllium shell. Bright X-ray flashes enable precision radiography and X-ray Thomson scattering that reveal both the macroscopic conditions and the microscopic states. The data show clear signs of quantum-degenerate electrons in states reaching 30 times compression, and a temperature of around two million kelvins. At the most extreme conditions, we observe strongly reduced elastic scattering, which mainly originates from K-shell electrons. We attribute this reduction to the onset of delocalization of the remaining K-shell electron. With this interpretation, the ion charge inferred from the scattering data agrees well with ab initio simulations, but it is significantly higher than widely used analytical models predict.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Integrated Heat Exchanger-Phase Change Material Thermal Energy Storage System

The purpose of this study is to experimentally investigate the thermal performance of an innovative thermal energy storage (TES) system that combines the advantages of the phase-change material (PCM)/graphite foam latent heat TES medium developed at Argonne National Laboratory (Argonne) and the internally supported plate-fin (ISPE) cell architecture heat transfer fluid (HTF) flow channels developed at Brayton Energy (Brayton). Several essential tasks were accomplished: (1) Thermal property characterization. Thermal properties of the graphite foam were characterized, providing necessary data for experimental result analysis and numerical simulation. (2) Design and optimization of lab-scale test module. Based on Brayton’s full-scale heat exchanger (HX)-TES system, the experimental test module was designed, optimized, and fabricated. (3) Thermal performance testing and data analysis. Five cycle tests were successfully conducted—including one with approximately 3.5 psig of pressure applied to the diaphragms—to investigate the thermal performance of the experimental test module for charging and discharging. Temperature profiles were generated for each charging test and discharging test as a function of time. The temperature profiles clearly show three TES stages: sensible heat (temperature increase), latent heat (melting), and sensible heat (temperature increase) for the charging process. Similarly, the temperature profiles clearly show three thermal energy release stages: sensible heat (temperature decrease), latent heat (solidification), and sensible heat (temperature decrease). Melting and solidification of the PCM generally occurred in relatively narrow temperature ranges, indicated by the flattened temperature regions in the temperature profiles. These phase changes ranged approximately 3°C for melting and 3.5°C for solidification. The charging and discharging temperature profiles were similar for similar experimental parameter tests whether or not pressure was applied to the diaphragm to eliminate the gap between the HX surface and the TES subsystem. This indicates that the effect of a small gap between the HX surface and the TES subsystem is insignificant for charging and discharging. (4) Comparison of experimental data and simulation results. We compared the experimental data to the numerical simulation results. Numerical simulations were conducted by using the ANSYS FLUENT 2019 R3 commercial computational fluid dynamics software. The predicted phase-change times agreed reasonably well with those from the experimental data. In most cases, the estimated time differences between the relative phase changes were within 16%. The predicted start and end times for the charging process agreed well with those from the experimental data. However, the simulation results showed earlier start and end times than the experimental data for the discharging process. Overall, the experimental data and its comparison with the simulation predictions verified the technical viability of the integrated ISPF HX-PCM/graphite foam latent-heat TES system.

25 ENERGY STORAGE↗
DOE OSTI2020

Ultrafast structural response to charge redistribution within a photosinthetic reaction centre

This data set contains stream files, difference maps and SVD maps obtained from data processing of time-resolved serial femtosecond crystallography measurements performed at LCLS XFEL, used to construct the images and perform the analysis published in the paper "Ultrafast structural response to charge redistribution within a photosinthetic reaction centre". Two (2) time points plus a dark state from 2015 ('a' label) as well as five (5) time points plus a dark state from 2016 ('b' label) are provided.

CXI↗
DOE OSTI2024

Cy-Phy ADS: Cyber Physical Anomaly Detection Framework for EV Charging Systems

Today’s large-scale Electric Vehicle (EV) infrastructures are heavily dependent on information communication technologies to maintain their operation and to support communication within sub-system components as well as the outside world. These technologies are vulnerable to various cyber and physical threats. Timely identification and mitigation of these threats are critical for improving human safety, avoiding economic losses, and preventing catastrophic system failures. By addressing this, our work presents a ResNet Autoencoder (AE) based Cyber-Physical Anomaly Detection System (Cy-Phy ADS) for detecting anomalies in EV Controller Area Network (CAN) protocol communication. It consists of four main components: Cyber-Physical Feature Extractor, ResNet AE-based Anomaly Detection Framework, Cyber-Physical Health Metric (CPHM), and Visualization Dashboard. The presented framework was trained and tested using CAN data collected from the EV charging system testbed at the Idaho National Laboratory. The presented Cy-Phy ADS compared against six widely used unsupervised anomaly detection algorithms: One Class Support Vector Machine (OCSVM), Variational Autoencoder (VAE), LSTM Autoencoder (LSTM AE), Isolation Forest (IForest), Principle Component Analysis (PCA) and Local Outlier Factor (LOF). Here the presented approach showed the highest accuracy among the compared methods. Further, the proposed approach showed comparable performance in terms of precision, F1, and False positive rate. It also showed the lowest training and inference time compared to the neural network-based baseline algorithms compared against with. Additionally, the Cy-Phy ADS has advantages such as unsupervised training, the ability to provide a holistic metric for system health characterization, and non-linear feature extraction.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Measurement of charged hadron multiplicity in Au + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV with the sPHENIX detector

The pseudorapidity distribution of charged hadrons produced in Au + Au collisions at a center-of-mass energy of $\sqrt{s_{NN}}$ = 200 GeV is measured using data collected by the sPHENIX detector. Charged hadron yields are extracted by counting cluster pairs in the inner and outer layers of the Intermediate Silicon Tracker, with corrections applied for detector acceptance, reconstruction efficiency, combinatorial pairs, and contributions from secondary decays. The measured distributions cover |η| < 1.1 across various centralities, and the average pseudorapidity density of charged hadrons at mid-rapidity is compared to predictions from Monte Carlo heavy-ion event generators. This result, featuring full azimuthal coverage at mid-rapidity, is consistent with previous experimental measurements at the Relativistic Heavy Ion Collider, thereby supporting the broader sPHENIX physics program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Individual Motorist Data - Ohio EV Ownership Trends

The individual motorist dataset contains data and analysis of consumer electric vehicle (EV) ownership trends in rural Appalachian Ohio in comparison with statewide trends. The data span four years, from Q1 2020 to Q2 2023 (partial). They are sourced from the Ohio Bureau of Motor Vehicles registration records and contain detail on drivetrain type (battery-electric vehicle [BEV] or plug-in hybrid electric vehicle [PHEV]); specific vehicle make and model; and registration location at county, city, and ZIP code levels of spatial resolution. Registration data are analyzed at the county level against such indicators as median income, poverty status, urban-rural status, and density of public charging infrastructure. In addition to tabular data, a GIS shapefile with many analysis fields joined is included.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Second group of irradiation capsules: property data of irradiated welded stainless steel 347 and irradiated, welded, and hydrogen charged Zircaloy-4 for SHINE

Zircaloy-4 and AISI 347 stainless steel were irradiated to low doses (10 20 and 10 21 n/cm 2 ) at low temperature (~60°C) in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). These materials were under consideration for some of the structural components of the medical isotope production facility developed by SHINE Technologies. Zircaloy-4 base metal, as welded, welded and post-weld heat treated (PWHT), and hydrogen charged samples were irradiated. AISI 347 base metal from Sandmeyer Steel, Penn Stainless, and Rolled Alloys suppliers were irradiated. AISI 347 gas tungsten arc welding (GTAW) and flux-cored arc welding (FCAW) samples of Penn Stainless and Rolled Alloys were also irradiated. The irradiated materials were tested with microhardness and tensile tests at room temperature in air. The AISI 347 materials had more elongation after irradiation than the Zircaloy-4 materials. In fact, the Zircaloy-4 welded without PWHT and with H charging had the lowest elongation of any of the materials. This report is the final in a series of reports on this project.

36 MATERIALS SCIENCE↗
DOE OSTI2023

ORNL_AISD_NiPt

This dataset describes the nickel-platinum (NiPt) solid solution binary alloy, where the two constituent elements nickel (Ni) and platinum (Pt) are randomly placed on the face centered cubic (FCC) crystal structure, with the lattice constant of 3.840 angstroms. The dataset comprises data for three different sizes of the crystal structure: 256 atoms, 864 atoms, and 2,048 atoms, each of which contains 1900 configurations. For each size of the crystal structure, the data set was generated for concentrations ranging from 0at% of Pt to 100at% of Pt in the NiPt binary system, with increasing the concentration of Pt in the system every 5at%. For each one of the chemical compositions, 100 random configurations were generated, each with a different random seed. Each of the output files contains the mass, type, atomic coordinates, energy per atom, and forces in x, y, and z directions respectively. For each atomic configuration, the output was collected every 150 steps during the minimization stage and every 1000 steps during the replica exchange stage. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [1], which is a molecular dynamics code, was used to generate data for NiPt alloy. The simulation used the interatomic potential for NiPt binary system MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [3] from the OpenKIM library (Open Knowledgebase of Interatomic Models) [2]. This potential was developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM). The simulation process begins with the generation of the random NiPt structure and follows with the short minimization and replica exchange simulation. The minimization procedure adjusts atomic coordinates and performs energy minimization, which typically leads to a local potential energy minimum. The method used for the minimization was the conjugate gradient algorithm. A short replica exchange (parallel tempering) simulation involves four replicas (ensembles) of a system and follows the minimization stage. Multiple snapshots of the configuration were collected during the minimization and replica exchange stages. NiPt alloy is interesting due to its magnetic and charge transfer properties [4]. The data is provided in three compressed zipped folders: atoms256.zip, atoms864.zip, atoms2048.zip Each zipped folder contains the data that describes crystals of size 256 atoms, 864 atoms, and 2,048 atoms respectively. Each one of the three zipped folders contains the data structured in the following way: -Ni_ground_state.cfg --> atomic configuration for the pure nickel -Pt_ground_state.cfg --> atomic configuration for the pure platinum -Pt#_filtered --> folders containing atomic configurations for #at% concentration of platinum. The folder contains 100 atomic configurations, each saved in a subfolder. Each subfolder named config* is associated with a specific atomic configuration. Each of these subfolders contains files with .cfg format, corresponding to outputs for each atomic configuration The total number of atomic configurations contained in atoms256.zip is 65,046. The total number of atomic configurations contained in atoms864.zip is 63,936. The total number of atomic configurations contained in atoms2048.zip is 61,997. The total number of atomic configurations spanned by the entire dataset is 190,979. References [1] https://www.lammps.org/ [2] https://openkim.org/ [3] https://openkim.org/id/MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [4] El-Gendy, Ahmed A. and Hampel, Silke and Büccchner, Bernd and Klingeler, Rüdiger, Tuneable magnetic properties of carbon-shielded NiPt-nanoalloys, RSC Adv., volume 6, issue 57, pages 52427-52433, 2016, The Royal Society of Chemistry, doi:10.1039/C6RA05910D

36 MATERIALS SCIENCE↗
DOE OSTI2023

ORNL_AISD_NiPt_108atoms

This dataset describes the nickel-platinum (NiPt) solid solution binary alloy, where the two constituent elements nickel (Ni) and platinum (Pt) are randomly placed on the face centered cubic (FCC) crystal structure, with the lattice constant of 3.840 angstroms. The dataset comprises data for crystal structures with 108 atoms with 1,900 configurations. The data set was generated for concentrations ranging from 0at% of Pt to 100at% of Pt in the NiPt binary system, with increasing the concentration of Pt in the system every 5at%. For each one of the chemical compositions, 100 random configurations were generated, each with a different random seed. Each of the output files contains the mass, type, atomic coordinates, energy per atom, and forces in x, y, and z directions respectively. For each atomic configuration, the output was collected every 150 steps during the minimization stage and every 1000 steps during the replica exchange stage. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [1], which is a molecular dynamics code, was used to generate data for NiPt alloy. The simulation used the interatomic potential for NiPt binary system 'MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001' [3] from the OpenKIM library (Open Knowledgebase of Interatomic Models) [2]. This potential was developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM). The simulation process begins with the generation of the random NiPt structure and follows with the short minimization and replica exchange simulation. The minimization procedure adjusts atomic coordinates and performs energy minimization, which typically leads to a local potential energy minimum. The method used for the minimization was the conjugate gradient algorithm. A short replica exchange (parallel tempering) simulation involves four replicas (ensembles) of a system and follows the minimization stage. Multiple snapshots of the configuration were collected during the minimization and replica exchange stages. NiPt alloy is interesting due to its magnetic and charge transfer properties [4]. The data is provided in a compressed zipped folders atoms108.zip. The zipped folder contains the data structured in the following way: - Ni_ground_state.cfg --> atomic configuration for the pure nickel - Pt_ground_state.cfg --> atomic configuration for the pure platinum - Pt#_filtered --> folders containing atomic configurations for #at% concentration of platinum. The folder contains 100 atomic configurations, each saved in a subfolder - Each subfolder named config* is associated with a specific atomic configuration. Each of these subfolders contains files with .cfg format, corresponding to outputs for each atomic configuration The total number of atomic configurations contained in atoms108.zip is 66,132. This dataset is an extension to the dataset ORNL_AISD_NiPt [5] that has been previously released with crystal structures of 256 atoms, 864 atoms, and 2,048 atoms, with the same methodology for data collection. References [1] https://www.lammps.org/ [2] https://openkim.org/ [3] https://openkim.org/id/MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [4] El-Gendy, Ahmed A. and Hampel, Silke and Büchner, Bernd and Klingeler, Rüdiger, Tuneable magnetic properties of carbon-shielded NiPt-nanoalloys, RSC Adv., volume 6, issue 57, pages 52427-52433, 2016, The Royal Society of Chemistry, doi:10.1039/C6RA05910D [5] M. Karabin, M. Lupo Pasini, and M. Eisenbach. ORNL_AISD_NiPt. United States: N. p., 2023. Web. doi:10.13139/OLCF/1958172.

36 MATERIALS SCIENCE↗