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DOE OSTI2021

Removing the Effects of Tropical Dynamics from North Pacific Climate Variability

Teleconnections from the Tropics energize variations of the North Pacific climate, but detailed diagnosis of this relationship has proven difficult. Simple univariate methods, such as regression on El Niño-Southern Oscillation (ENSO) indices, may be inadequate since the key dynamical processes involved -- including ENSO diversity in the Tropics, re-emergence of mixed layer thermal anomalies, and oceanic Rossby wave propagation in the North Pacific -- have a variety of overlapping spatial and temporal scales. Here we use a multivariate Linear Inverse Model to quantify tropical and extra-tropical multi-scale dynamical contributions to North Pacific variability, in both observations and CMIP6 models. In observations, we find that the Tropics are responsible for almost half of the seasonal variance, and almost three quarters of the decadal variance, along the North American coast and within the subtropical front region northwest of Hawaii. SST anomalies that are generated by local dynamics within the Northeast Pacific have much shorter time scales, consistent with transient weather forcing by Aleutian low anomalies. Variability within the Kuroshio-Oyashio Extension (KOE) region is considerably less impacted by the Tropics, on all time scales. Consequently, without tropical forcing the dominant pattern of North Pacific variability would be a KOE pattern, rather than the Pacific Decadal Oscillation (PDO). In contrast to observations, most CMIP6 historical simulations produce North Pacific variability that maximizes in the KOE region, with amplitude significantly higher than observed. Correspondingly, the simulated North Pacific in all CMIP6 models is shown to be relatively insensitive to the Tropics, with a dominant spatial pattern generally resembling the KOE pattern, not the PDO.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Differential Credibility of Climate Modes in CMIP6

This work quantitatively evaluates the fidelity with which the northern annular mode (NAM), southern annular mode (SAM), Pacific–North American pattern (PNA), El Niño–Southern Oscillation (ENSO), Pacific decadal oscillation (PDO), Atlantic multidecadal oscillation (AMO), and the first-order mode interactions are represented in Earth system model (ESM) output from the CMIP6 archive. Several skill metrics are used as part of a differential credibility assessment (DCA) of both spatial and temporal characteristics of the modes across ESMs, ESM families, and specific ESM realizations relative to ERA5. The spatial patterns and probability distributions are generally well represented but skill scores that measure the degree to which the frequencies of maximum variance are captured are consistently lower for most ESMs and climate modes. Substantial variability in skill scores manifests across realizations from individual ESMs for the PNA and oceanic modes. Further, the ESMs consistently overestimate the strength of the NAM–PNA first-order interaction and underestimate the NAM–AMO connection. Furthermore, these results suggest that the choice of ESM and ESM realizations will continue to play a critical role in determining climate projections at the global and regional scale at least in the near term.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Robust Anthropogenic Signal Identified in the Seasonal Cycle of Tropospheric Temperature

Previous work identified an anthropogenic fingerprint pattern in T AC (x, t), the amplitude of the seasonal cycle of mid- to upper-tropospheric temperature (TMT), but did not explicitly consider whether fingerprint identification in satellite T AC (x, t) data could have been influenced by real-world multidecadal internal variability (MIV). Here we address this question here using large ensembles (LEs) performed with five climate models. LEs provide many different sequences of internal variability noise superimposed on an underlying forced signal. Despite differences in historical external forcings, climate sensitivity, and MIV properties of the five models, their T AC (x, t) fingerprints are similar and statistically identifiable in 239 of the 240 LE realizations of historical climate change. Comparing simulated and observed variability spectra reveals that consistent fingerprint identification is unlikely to be biased by model underestimates of observed MIV. Even in the presence of large (factor of 3–4) intermodel and inter-realization differences in the amplitude of MIV, the anthropogenic fingerprints of seasonal cycle changes are robustly identifiable in models and satellite data. This is primarily due to the fact that the distinctive, global-scale fingerprint patterns are spatially dissimilar to the smaller-scale patterns of internal T AC (x, t) variability associated with the Atlantic multidecadal oscillation and El Niño–Southern Oscillation. The robustness of the seasonal cycle detection and attribution results shown here, taken together with the evidence from idealized aquaplanet simulations, suggest that basic physical processes are dictating a common pattern of forced T AC (x, t) changes in observations and in the five LEs. The key processes involved include GHG-induced expansion of the tropics, lapse-rate changes, land surface drying, and sea ice decrease.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Mechanisms behind the Springtime North Pacific ENSO Teleconnection Bias in Climate Models

Previous studies have shown that models overestimate the strength of ENSO teleconnections to the North Pacific during springtime, but the underlying reasons for this bias remain unknown. Here, in this work, the relative contributions from basic-state and thermodynamic/dynamic forcing factors are disentangled through idealized experiments with the Community Earth System Model and a range of stationary wave modeling experiments. It is revealed that in CESM1 the diabatic heating biases over the tropical Indian Ocean and tropical central-western Pacific jointly favor a cyclonic (anticyclonic) circulation bias to occur in the North Pacific during the springtime of El Niño (La Niña) events. On one hand, the difference in the modeled and observed climatological basic state does not lead to the bias formation directly, as the diabatic heating biases are the primary cause. On the other hand, the springtime basic state is conducive to a more vigorous stationary wave response to the biased diabatic heating than the wintertime state, and this explains why the teleconnection bias occurs during springtime but not in winter. An iterative bias-correction approach is then implemented in the atmospheric model component of CESM1 to verify the linkage between the tropical diabatic heating bias and the teleconnection bias. Moreover, this explanation is shown to be relevant in other models of phase 5 of the Coupled Model Intercomparison Project (CMIP5) as a strong relationship is found between biases in ENSO-related tropical central-western Pacific/Indian Ocean precipitation and North Pacific circulation across models in spring.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

ENSO-Induced Teleconnection: Process-Oriented Diagnostics to Assess Rossby Wave Sources and Ambient Flow Properties in Climate Models

Climate model fidelity in representing ENSO-induced teleconnection is assessed with process-oriented diagnostics that examine a chain of processes, from equatorial Pacific precipitation to the midlatitude circulation pattern over the Pacific–North American regions. Such processes are rarely addressed during model development. Using an upper-tropospheric divergent level, local vorticity gradient of the ambient zonal flow (∂ 2 U¯/∂y 2 ) and a restoring force for Rossby waves (β * ) are estimated, the equivalent barotropic vorticity equation is solved, and an anomalous Rossby wave source (RWS') quantified. The analysis is applied to AMIP5 and AMIP6 simulations. For a realistic circulation response representation, the hypothesis that models accurately represent the strength and location of RWS', and spatial variations in β * is tested. Compared to AMIP5, in AMIP6 there are clear improvements in representing RWS' and β * . To validate the hypothesis, the analysis identifies two metrics: spatially coherent RWS' in the subtropical North Pacific, and longitudes of negative β * over the western-central North Pacific. By projecting these metrics in two and three-dimensional views, improvements or degradations in model versions are apparent. If a model’s fidelity in representing ∂ 2 U¯/∂y 2 and RWS' are compromised, then radiated Rossby waves are reflected more equatorward, resulting in zonally elongated circulation anomalies over the central North Pacific. Thus, during climate model development, applying this analysis frequently will keep a regular check on the fidelity of the modeled response to anomalous El Niño convection in conjunction with changing model ambient flow dependencies. As a result, this analysis is intended to form a process-oriented diagnostics package, a community contribution to the NOAA Model Diagnostics Task Force.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Life Cycle of Major Sudden Stratospheric Warmings in the Southern Hemisphere from a Multimillennial GCM Simulation

Abstract Sudden stratospheric warmings (SSWs) are rare in the Southern Hemisphere (SH), making it difficult to study possible precursors or subsequent impacts. Using a multimillennial coupled climate model simulation producing 161 SSWs in the SH, we present a detailed study of their life cycle. We show that SH SSWs are predominantly displacement events forced by wave-1 planetary waves, and that a surface signature similar to the negative phase of the Southern Annular Mode (SAM) is detectable up to two months before the onset date, but there is a tendency for a transition from wave 1 before to zonally symmetric anomalies after onset. We identify a strong weakening of the Amundsen Sea low as one of the most prominent precursors, which weakens the climatological wave-2 and wave-3 stationary waves and strengthens wave-1 forcing. Compared to their northern counterparts, SH SSWs generally have a longer time scale, and while there is evidence of pre-onset forcing related to tropical sea surface temperatures, the Indian Ocean dipole is more important than El Niño–Southern Oscillation. Significance Statement Sudden stratospheric warmings (SSWs) are extreme events where the winter polar stratosphere warms within a few days to temperatures usually only experienced in summer. These events are rare in the Southern Hemisphere. Therefore, both the observational record and standard climate model simulations are not enough to understand how SSWs develop, or how they might change surface weather. Here we use very long global climate simulations that produce a large number of SSWs in the Southern Hemisphere to study the development and impact of these events. This includes possible precursors as well as the influence they have on surface weather after they occur.

Meteorology & Atmospheric Sciences↗

DOE OSTI2023

The QBO–MJO Connection: A Possible Role for the SST and ENSO

We examine the hypothesis that the observed connection between the stratospheric quasi-biennial oscillation (QBO) and the strength of the Madden–Julian oscillation (MJO) is modulated by the sea surface temperature (SST)—for example, by El Niño–Southern Oscillation (ENSO). A composite analysis shows that, globally, La Niña SSTs are remarkably similar to those that occur during the easterly phase of the QBO. A maximum covariance analysis suggests that MJO power and SST are strongly linked on both the ENSO time scale and the QBO time scale. We analyze simulations with a modified configuration of version 2 of the Community Earth System Model, with a high top and fine vertical resolution. The model is able to simulate ENSO, the QBO, and the MJO. The ocean-coupled version of the model simulates the QBO, ENSO, and MJO, but does not simulate the observed QBO–MJO connection. When driven with prescribed observed SST anomalies based on composites for QBO east and QBO west (QBOE and QBOW), however, the same atmospheric model produces a modest enhancement of MJO power during QBOE relative to QBOW, as observed. We explore the possibility that the SST anomalies are forced by the QBO itself. Indeed, composite Hovmöller diagrams based on observations show the propagation of QBO zonal wind anomalies all the way from the upper stratosphere to the surface. Also, subsurface ocean temperature composites reveal a similarity between the western Pacific and Indian Ocean subsurface signal between La Niña and QBOE.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Insights into ENSO Diversity from an Intermediate Coupled Model. Part I: Uniqueness and Sensitivity of the ENSO Mode

Abstract The basic dynamics of the spatiotemporal diversity for El Niño–Southern Oscillation (ENSO) has been the subject of extensive research and, while several hypotheses have been proposed, remains elusive. One promising line of studies suggests that the observed eastern Pacific (EP) and central Pacific (CP) ENSO may originate from two coexisting leading ENSO modes. We show that the coexistence of unstable EP-like and CP-like modes in these studies arises from contaminated linear stability analysis due to unnoticed numerical scheme caveats. In this two-part study, we further investigate the dynamics of ENSO diversity within a Cane–Zebiak-type model. We first revisit the linear stability issue to demonstrate that only one ENSO-like linear leading mode exists under realistic climate conditions. This single leading ENSO mode can be linked to either a coupled recharge-oscillator (RO) mode favored by the thermocline feedback or a wave-oscillator (WO) mode favored by the zonal advective feedback at the weak air–sea coupling end. Strong competition between the RO and WO modes for their prominence in shaping this ENSO mode into a generalized RO mode makes it sensitive to moderate changes in these two key feedbacks. Modulations of climate conditions yield corresponding modulations in spatial pattern, amplitude, and period associated with this ENSO mode. However, the ENSO behavior undergoing this linear climate condition modulations alone does not seem consistent with the observed ENSO diversity, suggesting the inadequacy of linear dynamics in explaining ENSO diversity. A nonlinear mechanism for ENSO diversity will be proposed and discussed in Part II.

Geng, Licheng↗

DOE OSTI2023

Insights into ENSO Diversity from an Intermediate Coupled Model. Part II: Role of Nonlinear Dynamics and Stochastic Forcing

Abstract In this study, we investigate how a single leading linear El Niño–Southern Oscillation (ENSO) mode, as studied in Part I, leads to the irregular coexistence of central Pacific (CP) and eastern Pacific (EP) ENSO, a phenomenon known as ENSO spatiotemporal diversity. This diversity is fundamentally generated by deterministic nonlinear pathways to chaos via the period-doubling route and, more prevailingly, the subharmonic resonance route with the presence of a seasonally varying basic state. When residing in the weakly nonlinear regime, the coupled system sustains a weak periodic oscillation with a mixed CP/EP pattern as captured by the linear ENSO mode. With a stronger nonlinearity effect, the ENSO behavior experiences a period-doubling bifurcation. The single ENSO orbit splits into coexisting CP-like and EP-like ENSO orbits. A sequence of period-doubling bifurcation results in an aperiodic oscillation featuring irregular CP and EP ENSO occurrences. The overlapping of subharmonic resonances between ENSO and the seasonal cycle allows this ENSO irregularity and diversity to be more readily excited. In the strongly nonlinear regime, the coupled system is dominated by regular EP ENSO. The deterministic ENSO spatiotemporal diversity is thus confined to a relatively narrow range corresponding to a moderately unstable ENSO mode. Stochastic forcing broadens this range and allows ENSO diversity to occur when the ENSO mode is weakly subcritical. A close relationship among a weakened mean zonal temperature gradient, stronger ENSO activity, and more (fewer) occurrences of EP (CP) ENSO is noted, indicating that ENSO–mean state interaction may yield ENSO regime modulations on the multidecadal time scale.

Geng, Licheng↗

DOE OSTI2024

Beyond PCA: Additional Dimension Reduction Techniques to Consider in the Development of Climate Fingerprints

Abstract Dimension reduction techniques are an essential part of the climate analyst’s toolkit. Due to the enormous scale of climate data, dimension reduction methods are used to identify major patterns of variability within climate dynamics, to create compelling and informative visualizations, and to quantify major named modes such as El Niño–Southern Oscillation. Principal components analysis (PCA), also known as the method of empirical orthogonal functions (EOFs), is the most commonly used form of dimension reduction, characterized by a remarkable confluence of attractive mathematical, statistical, and computational properties. Despite its ubiquity, PCA suffers from several difficulties relevant to climate science: high computational burden with large datasets, decreased statistical accuracy in high dimensions, and difficulties comparing across multiple datasets. In this paper, we introduce several variants of PCA that are likely to be of use in climate sciences and address these problems. Specifically, we introduce non-negative , sparse , and tensor PCA and demonstrate how each approach provides superior pattern recognition in climate data. We also discuss approaches to comparing PCA-family results within and across datasets in a domain-relevant manner. We demonstrate these approaches through an analysis of several runs of the E3SM climate model from 1991 to 1995, focusing on the simulated response to the Mt. Pinatubo eruption; our findings are consistent with a recently identified stratospheric warming fingerprint associated with this type of stratospheric aerosol injection.

Weylandt, Michael↗

DOE OSTI2024

Investigating the Relative Contribution from Tropical Indo-Pacific SST to Asian Monsoon Precipitation Variability Using LIM

Abstract A critical issue is determining the factors that control the year-to-year variability in precipitation over southern Asia. In this study, we employ a cyclostationary linear inverse model (CS-LIM) to quantify the relative contribution of tropical Pacific and Indian Ocean sea surface temperature anomalies (SSTAs) to the interannual variability of the Asian monsoon, especially Indian summer monsoon rainfall (ISMR). Through a series of CS-LIM experiments, we isolate the impacts of the direct forcing from Pacific SSTAs, Indian Ocean SSTAs, and their interaction on Asian monsoon rainfall variability. Our results reveal distinct patterns of influence with the direct forcing from the Pacific (Indian) Ocean tending to enhance (reduce) the magnitude of precipitation variability, while the Indo-Pacific interaction acts to strongly damp the variability of Asian monsoon precipitation, especially over India. We further investigate these specific impacts on ISMR by analyzing the relationship between tropical Indo-Pacific SSTAs and the leading three empirical orthogonal functions (EOFs) of ISMR. The results from our CS-LIM experiments indicate that the direct forcing from El Niño–Southern Oscillation (ENSO) enhances the variability of the first and third EOFs, while the Indian Ocean SSTA opposes ENSO’s effects, which is consistent with previous studies. Our new results show that the tropical Indo-Pacific interaction strongly damps ISMR variability, which is due to the ENSO-induced Indian Ocean dipole (IOD) opposing the direct impacts from ENSO on ISMR. Additionally, reduced ENSO amplitude and duration associated with the Indo-Pacific interaction may also contribute to the damping effect on ISMR, but this requires further study to understand the relevant mechanisms.

Meteorology & Atmospheric Sciences↗

DOE OSTI2025

Widening of Wind Stress Anomalies Amplifies ENSO in a Warming Climate

Abstract Climate change simulations generally indicate the strengthening of El Niño–Southern Oscillation (ENSO) sea surface temperature (SST) variability through the twenty-first century, yet a robust physical mechanism explaining this change across different models is still lacking, and the projections for ENSO amplitude exhibit a large spread. Most commonly, changes in the background state of the tropical Pacific are invoked to explain these changes of ENSO. Here, we show that changes in the structure of wind stress anomalies associated with ENSO are potentially as important as these background state changes. Specifically, changes in the magnitude, meridional width, and zonal structure of wind stress anomalies can explain approximately 53% of the intermodel variance in the projected change of ENSO magnitude through the twenty-first century as well as 43% in ENSO periodicity changes. Among these changes in the wind structure, the meridional widening of wind anomalies plays the most important role. To demonstrate that these changes are indeed critical, we develop a hybrid model of ENSO based on the Community Earth System Model, version 2, which incorporates a dynamical ocean coupled to a simplified statistical atmosphere within the tropical Pacific. In the absence of external forcing and corresponding mean-state changes, the imposed changes in wind stress anomalies in this hybrid model result in an increase of ENSO amplitudes of nearly 10% along the equator. Our results are also theoretically supported by a recharge-oscillator model that incorporates the meridional wind structure. Thus, changes in the structure of wind stress anomalies, together with changes in the mean state, likely play a critical role in the projected strengthening of ENSO.

Stuivenvolt-Allen, Jacob [Yale University, New Hav↗

DOE OSTI2025

A More La Niña–Like Response to Radiative Forcing after Flux Adjustment in CESM2

Abstract In response to greenhouse gas forcing, most coupled global climate models project the tropical Pacific SST trend toward an “El Niño–like” state, with a reduced zonal SST gradient and a weakened Walker circulation. However, observations over the last five decades reveal a trend toward a more “La Niña–like” state with a strengthening zonal SST gradient. Recent research indicates that the identified trend differences are unlikely to be entirely due to internal variability and probably result, at least in part, from systematic model biases. In this study, Community Earth System Model, version 2 (CESM2), is used to explore how mean-state biases within the model may influence its forced response to radiative forcing in the tropical Pacific. The results show that using flux adjustment to reduce the mean-state bias in CESM2 over the tropical regions results in a more La Niña–like trend pattern in the tropical Pacific, with a strengthening of the tropical Pacific zonal SST gradient and a relatively enhanced Walker circulation, as hypothesized to occur if the ocean thermostat mechanism is stronger than the atmospheric mechanisms which by themselves would weaken the Walker circulation. We also find that the historical strengthening of the tropical Pacific zonal gradient is transient but persists into the near term in a high-emissions future warming scenario. These results suggest the potential of flux adjustment as a method for developing alternative projections that represent a wider range of possible future tropical Pacific warming scenarios, especially for a better understanding of regional patterns of climate risk in the near term.

Zhuo, Jing-Yi [Lamont-Doherty Earth Observatory, C↗

DOE OSTI2025

Distinctive Pattern of Global Warming in Ocean Heat Content

Abstract Huge heat anomalies in the atmosphere and ocean in recent years are not yet explained. Strong characteristic patterns in temperatures for upper layers of the ocean occurred from 2000 to 2023 in the presence of global warming from increasing atmospheric greenhouse gases. Here, we show that the deep tropics are warming, although sharply modulated by El Niño–Southern Oscillation events, with strong heating in the extratropics near 40°N and 40°–45°S but little heating near 20°N and 25°–30°S. The heating is most clearly manifested in zonal-mean ocean heat content and is evident in sea surface temperatures. The strongest heating is in the Southern Hemisphere, where aerosol effects are small. Estimates are made of the contributions to heating of top-of-atmosphere (TOA) radiation, atmospheric energy transports, surface fluxes of energy, and redistribution of energy by surface winds and ocean currents. The patterns of change are not directly related to TOA radiation but are evident in net surface energy fluxes and inferred ocean heat transports, underscoring their coupled origin. Changes in the atmospheric circulation through a poleward shift in ocean jet streams and storm tracks are reflected in surface wind-driven ocean Ekman transports. As well as human-induced climate change, internal natural variability is likely in play. Hence, the atmosphere and ocean currents are systematically redistributing heat from global warming, profoundly affecting local climates. Significance Statement As the climate changes, it has been difficult to discern meaningful patterns. Distinctive patterns of change have occurred in the ocean when examined as zonal averages around latitude bands. Most excess heat from global warming resides in the ocean and, since 2005, has become focused into bands near 40°N and 40°S, with little net warming in the subtropics. The strongest warming is in the Southern Hemisphere, although sea surface temperatures have increased more in the Northern Hemisphere. Changes in the atmospheric circulation through a poleward shift in the jet stream and storm tracks are primarily responsible along with corresponding changes in ocean currents. These changes are linked through surface exchanges of energy via heat, moisture, and wind stress.

Trenberth, Kevin E. [National Center for Atmospher↗

DOE OSTI2020

Improved Predictability of the Indian Ocean Dipole Using a Stochastic Dynamical Model Compared to the North American Multimodel Ensemble Forecast

This study assesses the predictive skill of eight North American Multimodel Ensemble (NMME) models in predicting the Indian Ocean dipole (IOD). We find that the forecasted ensemble-mean IOD–El Niño–Southern Oscillation (ENSO) relationship deteriorates away from the observed relationship with increasing lead time, which might be one reason that limits the IOD predictive skill in coupled models. We are able to improve the IOD predictive skill using a recently developed stochastic dynamical model (SDM) forced by forecasted ENSO conditions. The results are consistent with the previous result that operational IOD predictability beyond persistence at lead times beyond one season is mostly controlled by ENSO predictability and the signal-to-noise ratio of the Indo-Pacific climate system. The multimodel ensemble (MME) investigated here is found to be of superior skill compared to each individual model at most lead times. Importantly, the skill of the SDM IOD predictions forced with forecasted ENSO conditions were either similar or better than those of the MME IOD forecasts. Moreover, the SDM forced with observed ENSO conditions exhibits significantly higher IOD prediction skill than the MME at longer lead times, suggesting the large potential skill increase that could be achieved by improving operational ENSO forecasts. We find that both cold and warm biases of the predicted Niño-3.4 index may cause false alarms of negative and positive IOD events, respectively, in NMME models. Many false alarms for IOD forecasts at lead times longer than one season in the original forecasts disappear or are significantly reduced in the SDM forced by forecasted ENSO conditions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Attribution of North American Subseasonal Precipitation Prediction Skill

The skill of NOAA’s official monthly U.S. precipitation forecasts (issued in the middle of the prior month) has historically been low, having shown modest skill over the southern United States, but little or no skill over large portions of the central United States. The goal of this study is to explain the seasonal and regional variations of the North American subseasonal (weeks 3–6) precipitation skill, specifically the reasons for its successes and its limitations. The performances of multiple recent-generation model reforecasts over 1999–2015 in predicting precipitation are compared to uninitialized simulation skill using the atmospheric component of the forecast systems. This parallel analysis permits attribution of precipitation skill to two distinct sources: one due to slowly evolving ocean surface boundary states and the other to faster time-scale initial atmospheric weather states. A strong regionality and seasonality in precipitation forecast performance is shown to be analogous to skill patterns dictated by boundary forcing constraints alone. The correspondence is found to be especially high for the North American pattern of the maximum monthly skill that is achieved in the reforecast. The boundary forcing of most importance originates from tropical Pacific SST influences, especially those related to El Niño–Southern Oscillation. Furthermore, we discuss physical constraints that may limit monthly precipitation skill and interpret the performance of existing models in the context of plausible upper limits.

54 ENVIRONMENTAL SCIENCES↗

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 BÃ¼chner, Bernd and Klingeler, RÃ¼diger, 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↗