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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

On the Ordering Mechanism of Cu + in 2D van der Waals Multiferroic CuCrP 2 S 6

CuCrP 2 S 6 is a van der Waals multiferroic where the tunable Cu + sublattice underpins its exceptional ferroelectric and electronic switching properties. Yet, the microscopic mechanism governing Cu + ordering has remained elusive. Here, we combine single-crystal X-ray and neutron diffraction with pair distribution function analysis to uncover a temperature-driven evolution of Cu + ordering, giving rise to an incommensurate quasi-antipolar phase between the paraelectric and antiferroelectric states. The modulation originates from correlated Cu + occupancy redistribution coupled to breathing distortion of surrounding S 3 triangles, establishing a symmetry-adapted lattice distortion mode. Diffuse scattering persisting over 35 K above the transition confirms that the structural instability follows an order-disorder mechanism. The spontaneous off-centering of Cu + positions CuCrP 2 S 6 as a model platform for correlated order-disorder phenomena in 2D layered ferroics, and provides design principles for next-generation memory and logic devices.

ferroelectrics↗
DOE OSTI2023

Field validation of isotropic analytical models for simulating fabric shades

Fabric roller shades are common shading materials used in commercial and residential buildings. Accurately characterizing and modeling shades helps practitioners select the appropriate product and its control strategy based on climate and occupants' priorities, such as visual comfort and view to outdoors. Previous studies established a generalized method for modeling complex fenestration systems using data-driven tabulated bidirectional scattering distribution functions. However, deploying such a method at scale to all fabric shading products on the market is too costly and time-consuming. Analytical models that are based on a limited set of measurements (e.g., normal-normal and normal-hemispherical visible transmittance and reflectance, and directional cut-off angles) can be used to model the wide variety of shading products on the market. This study evaluates the performance of two isotropic analytical models, Roos-Wienold and Modified-Kotey, for modeling fabric roller shades, with a focus on the model's ability to predict occupant visual comfort. The performance evaluation was conducted through laboratory and field measurements and simulations. The results showed that both models are sufficient for predicting vertical illuminance at seated eye-level. Roos-Wienold model was able to predict binary visual comfort classification (glare/no-glare) under a wide range of luminance conditions, while Modified-Kotey model did not perform as well under high-contrast low-adaptation conditions. Both models are insufficient in predicting visual comfort at a four-point scale (e.g., imperceptible, perceptible, disturbing, intolerable). The two isotropic models become less accurate when the fabric exhibits high anisotropy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

On single-crystal total scattering data reduction and correction protocols for analysis in direct space

Data reduction and correction steps and processed data reproducibility in the emerging single-crystal total-scattering-based technique of three-dimensional differential atomic pair distribution function (3D-ΔPDF) analysis are explored. All steps from sample measurement to data processing are outlined using a crystal of CuIr 2 S 4 as an example, studied in a setup equipped with a high-energy X-ray beam and a flat-panel area detector. Computational overhead as pertains to data sampling and the associated data-processing steps is also discussed. Various aspects of the final 3D-ΔPDF reproducibility are explicitly tested by varying the data-processing order and included steps, and by carrying out a crystal-to-crystal data comparison. Situations in which the 3D-ΔPDF is robust are identified, and caution against a few particular cases which can lead to inconsistent 3D-ΔPDFs is noted. Although not all the approaches applied herein will be valid across all systems, and a more in-depth analysis of some of the effects of the data-processing steps may still needed, the methods collected herein represent the start of a more systematic discussion about data processing and corrections in this field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Different structural behavior of MgSiO 3 and CaSiO 3 glasses at high pressures

Knowledge of the structural behavior of silicate melts and/or glasses at high pressures provides fundamental information for discussing the nature and properties of silicate magmas in the Earth’s interior. The behavior of Si-O structures under high-pressure conditions has been widely studied, while the effect of cation atoms on the high-pressure structural behavior of silicate melts or glasses has not been well investigated. Here, in this study, we investigated the structures of MgSiO 3 and CaSiO 3 glasses up to 5.4 GPa by in situ X-ray pair distribution function measurements to understand the effect of different cations (Mg 2+ and Ca 2+ ) on high-pressure structural behavior of silicate glasses. We found that the structural behavior of MgSiO 3 and CaSiO 3 glasses are different at high pressures. The structure of MgSiO 3 glass changes by shrinking of Si-O-Si angle with increasing pressures, which is consistent with previous studies for SiO 2 and MgSiO 3 glasses. On the other hand, CaSiO 3 glass shows almost no change in Si-Si distance at high pressures, while the intensities of two peaks at ~3.0 and ~3.5 Å change with increasing pressure. The structural change in CaSiO 3 glass at high pressure is interpreted as the change in the fraction of the edge-shared and corner-shared CaO 6 -SiO 4 structures. The different high-pressure structural behavior observed in MgSiO 3 and CaSiO 3 glasses may be the origin of differences in properties, such as viscosity between MgSiO 3 and CaSiO 3 melts at high pressures. This signifies the importance of different structural behaviors due to different cations in investigations of the nature and properties of silicate magmas in Earth’s interior.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

Appreciating that the role of the solute–solvent and other outer-sphere interactions is essential for understanding chemistry and chemical dynamics in solution, experimental approaches are needed to address the structural consequences of these interactions, complementing condensed-matter simulations and coarse-grained theories. High-energy X-ray scattering (HEXS) combined with pair distribution function analysis presents the opportunity to probe these structures directly and to develop quantitative, atomistic models of molecular systems in situ in the solution phase. However, at concentrations relevant to solution-phase chemistry, the total scattering signal is dominated by the bulk solvent, prompting researchers to adopt a differential approach to eliminate this unwanted background. Though similar approaches are well established in quantitative structural studies of macromolecules in solution by small- and wide-angle X-ray scattering (SAXS/WAXS), analogous studies in the HEXS regime—where sub-ångström spatial resolution is achieved—remain underdeveloped, in part due to the lack of a rigorous theoretical description of the experiment. To address this, herein we develop a framework for differential solution scattering experiments conducted at high energies, which includes concepts of the solvent-excluded volume introduced to describe SAXS/WAXS data, as well as concepts from the time-resolved X-ray scattering community. Our theory is supported by numerical simulations and experiment and paves the way for establishing quantitative methods to determine the atomic structures of small molecules in solution with resolution approaching that of crystallography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Toward the determination of 𝐶⁢𝑃-odd pion-nucleon couplings

The nucleon matrix elements (NMEs) associated with quark chromomagnetic dipole moments (cMDMs) play a crucial role in determining the 𝐶𝑃-odd pion-nucleon couplings induced by quark chromoelectric dipole moments. In recent years, it has been argued that the NMEs of cMDMs can be related to the third moment of the nucleon's higher-twist (specifically, twist-3) parton distribution function (PDF) 𝑒⁡(𝑥), which can, in principle, be measured through dihadron production in semi-inclusive deep inelastic scattering processes. By applying the spin-flavor expansion to the cMDM operators in the large-𝑁 𝑐 limit, where 𝑁 𝑐 is the number of quark colors, we show that the NMEs receive contributions not only from the twist-3 PDF 𝑒⁡(𝑥) but also from an additional, previously neglected nucleon form factor. Incorporating constraints from the spin-flavor expansion, recent experimental data on 𝑒⁡(𝑥), as well as model calculations of 𝑒⁡(𝑥), we estimate the NMEs of the cMDM operators. Our analysis indicates that the NMEs are dominated by the nucleon form factors, and the cMDM contributions to pion-nucleon couplings can be comparable to those from the quark sigma terms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A High Energy X-ray Diffraction Study of Amorphous Indomethacin

Amorphous pharmaceuticals often possess a wide range of molecular conformations and bonding arrangements. The x-ray pair distribution function (PDF) method is a powerful technique for the characterization of variations in both intra-molecular and inter-molecular packing arrangements. Here, the x-ray PDF of amorphous Indomethacin is shown to be particularly sensitive to the preferred orientations of the chlorobenzyl ring found in isomers in the crystalline state. In some cases, the chlorobenzyl ring has no preferred torsional angle in the amorphous form, while in others evidence of distinct isomer orientations are observed. Amorphous samples with no preferred torsion angles of the chlorobenzyl ring are found to favor enhanced inter-molecular hydrogen bonding, and this is reflected in the intensity of the first sharp diffraction peak. These significant variations in structure rule out amorphous Indomethacin as a possible standard for x-ray PDF measurements. At high humidity, time resolved PDF's for >40 h reveal water molecules forming hydrogen bonds with Indomethacin molecules. Finally, a simple linear hydrogen bond model indicates that water molecules in the wet amorphous form have similar hydrogen bond strengths to those found between Indomethacin dimers or chains in the dry amorphous form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Magnetoelastic coupling, negative thermal expansion, and two-dimensional magnetic excitations in FeAs

We present a temperature-dependent investigation of the local structure and magnetic dynamics of the FeAs binary. The magnetic susceptibility χ (T) result shows an anomalous broad feature up to 550 K, with χ continuing to increase above the Néel antiferromagnetic ordering temperature (T N =70K), peaking at ~250 K, then decreasing gently above. It is remarkable that this peak susceptibility temperature corresponds to the onset of anisotropic negative thermal expansion in both the a and c axes, suggesting that magnetic interactions are affecting the structure even well above the Néel point. A systematic investigation into local bonding correlations, from time-of-flight neutron pair distribution function analyses, shows the octahedral volume around each Fe site growing monotonically while adjacent octahedra tilt toward one another before relaxing away past this peak in the anomalous magnetic susceptibility. We use inelastic-neutron scattering to map spin-wave excitations in FeAs at temperatures above and below the T N . We find magnetic excitations near T N to be very different from the excitations in the ground state at 1.5 K. Spin waves measured at 1.5 K are three dimensional (3D), however, in the vicinity of the magnetic transition, the magnetic fluctuations clearly indicate two-dimensional (2D) character in this intrinsically 3D crystal structure. Unlike the undoped 2D parents of iron-arsenide superconductors, where the magnetic correlations are considerably weaker along the c axis than in the ab plane, inelastic neutron scattering here shows that the spin fluctuations in the 3D FeAs binary are nearly 2D in the bc plane at 90 K. These results demonstrate the importance of short-range correlations in understanding the magnetic properties of transition-metal binaries, and suggest how 2D excitations, even in a 3D structure, can potentially become a breeding ground for unconventional superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Learning PDFs through interpretable latent representations in Mellin space

Representing the parton distribution functions (PDFs) of the proton and other hadrons through flexible, high-fidelity parametrizations has been a long-standing goal of particle physics phenomenology. This is particularly true since the chosen parametrization methodology can play an influential role in the ultimate PDF uncertainties as extracted in QCD global analyses; these, in turn, are often determinative of the reach of experiments at the LHC and other facilities to nonstandard physics, including at large 𝑥, where parametrization effects can be significant. In this study, we explore a series of encoder-decoder machine-learning (ML) models with various neural-network topologies as efficient means of reconstructing PDFs from meaningful information stored in an interpretable latent space. Given recent effort to pioneer synergies between QCD analyses and lattice-gauge calculations, we formulate a latent representation based on the behavior of PDFs in Mellin space, i.e., their integrated moments, and test the ability of various models to decode PDFs from this information faithfully. We introduce a numerical package, PDFdecoder, which implements several encoder-decoder models to reconstruct PDFs with high fidelity and use this end-to-end tool to explore how such neural-network-based models might connect PDF parametrizations to underlying properties like their Mellin moments. We additionally dissect patterns of learned correlations between encoded Mellin moments and reconstructed PDFs that suggest opportunities for further improvements to ML-based approaches to PDF parametrizations and uncertainty quantification.

Machine learning↗
DOE OSTI2025

Oxygen Defect Configurations in Single-Phase UO 2.15

Hyperstoichiometric UO 2.15 was characterized by neutron total scattering at high temperature in the single-phase UO 2+x region of the U/O phase diagram. The diffraction data confirmed a single-phase fluorite structure at high temperature. Analysis of the short-range data showed that the same structural model does not fit the pair distribution functions well. Instead, structural models containing specific configurations of oxygen defect clusters best represent the local atomic arrangement. In conclusion, prevalent defect clusters previously proposed were fit to the experimental data, and moderately distorted oxygen cuboctahedra hypothesized by recent molecular dynamics simulations fit the data most accurately.

neutron pair-distribution function analysis↗
DOE OSTI2024

Critical Role of Framework Flexibility and Disorder in Driving High Ionic Conductivity in LiNbOCl 4

Understanding Li-ion transport is key for the rational design of superionic solid electrolytes with exceptional ionic conductivities. LiNbOCl 4 is reported to be one of the most highly conducting materials in the recently realized new class of soft oxyhalide solid electrolytes, exhibiting an ionic conductivity of ~11 mS·cm -1 . Here, we apply X-ray/neutron diffraction and pair distribution function analysis - coupled with density functional theory/ab-initio molecular dynamics - to determine a structural model that provides a rationale for the high conductivity that we observe experimentally in this nanocrystalline solid. We show that it arises from unusually high framework flexibility at room temperature. This owes to isolated 1-D [NbOCl 4 ] - anionic chains which exhibit energetically favorable orientational disorder that is - in turn - correlated to multiple, disordered and equi-energetic Li + sites in the lattice. As the Li-ions sample the 3-D energy landscape with a fast predicted diffusion coefficient of 5.1 x 10 -7 cm 2 /s at room temperature (σ i calc = 17.4 mS·cm -1 ), the inorganic polymer chains can reorient or vice versa. The activation energy barrier for Li migration through the frustrated energy landscape is especially reduced by the elastic nature of the NbO 2 Cl 4 octahedra evident from very widely dispersed Cl-Nb-Cl bond angles in AIMD snapshots at 300 K. The phonon spectra are predominantly influenced by Cl vibrations in the low energy range, and there is strong overlap between the framework (Cl, Nb) and Li partial pDOS in the region between 1.2 - 4.0 THz. The framework flexibility is also reflected in a relatively low bulk modulus of 22 GPa. In conclusion, our findings pave the way for investigation of future “flex-ion” inorganic solids and open up a new direction for the design of high conductivity, soft solid electrolytes for all-solid-state batteries.

AIMD↗
DOE OSTI2022

Impact of heavy quark and quarkonium data on nuclear gluon PDFs

A clear understanding of nuclear parton distribution functions (nPDFs) plays a crucial role in the interpretation of collider data taken at the Relativistic Heavy Ion Collider, the Large Hadron Collider (LHC), and in the near future at the Electron-Ion Collider. Even with the recent inclusions of vector boson and light meson production data, the uncertainty of the gluon PDF remains substantial and limits the interpretation of heavy ion collision data. To obtain new constraints on the nuclear gluon PDF, we extend our recent nCTEQ15WZ+SIH analysis to inclusive quarkonium and open heavy-flavor meson production data from the LHC. This vast new data set covers a wide kinematic range and puts strong constraints on the nuclear gluon PDF down to x ≲ 10 -5 . The theoretical predictions for these data sets are obtained from a data-driven approach, where proton-proton data are used to determine effective scattering matrix elements. This approach is validated with detailed comparisons to existing next-to-leading order calculations in nonrelativistic QCD for quarkonia and in the general-mass variable-flavor-number scheme for the open heavy-flavored mesons. In addition, the uncertainties from the data-driven approach are determined using the Hessian method and accounted for in the PDF fits. This extension of our previous analyses represents an important step toward the next generation of PDFs not only by including new data sets, but also by exploring new methods for future analyses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Structural Characterization of the Platinum Nanoparticle Hydrogen-Evolving Catalyst Assembled on Photosystem I by Light-Driven Chemistry

Directed assembly of abiotic catalysts onto biological redox protein frameworks is of interest as an approach for the synthesis of biohybrid catalysts that combine features of both synthetic and biological materials. In this report, we provide a multiscale characterization of the platinum nanoparticle (NP) hydrogen-evolving catalysts that are assembled by light-driven reductive precipitation of platinum from an aqueous salt solution onto the photosystem I protein (PSI), isolated from cyanobacteria as trimeric PSI. The resulting PSI-NP assemblies were analyzed using a combination of X-ray energy-dispersive spectroscopy (XEDS), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), small-angle X-ray scattering (SAXS), and high-energy X-ray scattering with atomic pair distribution function (PDF) analyses. The results show that the PSI-supported NPs are approximately 1.8 nm diameter disk-shaped particles that assemble at discrete sites with 145 Å separation. This separation is too large to be consistent with NP nucleation and growth at a site adjacent to the F B cofactor site. Instead, we suggest a mechanism for NP growth at hydrophobic sites on the PSI stromal surface. The NPs photoreductively assembled on the PSI stromal surface are found to be analogous to the nanostructures produced by successive cycles of atomic layer deposition (ALD) of platinum onto 40 nm porous anodic alumina oxide supports, although the mechanisms for nucleation appear to differ. In conclusion, this work establishes a foundation for the investigation of the reductive assembly of abiotic metal catalysts at sites connected to photochemically reducing equivalent production in PSI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A consistent, Bayesian, approach to the cross section probability distribution in the unresolved resonance region

The cross sections of neutron-induced reactions can be divided into three energy ranges: the resolved resonance region (RRR), the unresolved resonance region (URR), and the fast region. In general, the cross sections in the URR show significant fluctuations that cannot be predicted and cannot be experimentally resolved, thus, it is commonly assumed that the cross section at a specific energy is given by a probability distribution function (PDF) over a range of values that can span several orders of magnitude. The current methodology used to describe such behavior is to construct the PDF by stochastically generating resonance ladders and numerically measuring the PDF. The resonance ladders are sampled using known resonance statistical properties and average resonance widths and spacings extrapolated from the RRR. Although this is a standard and widely used technique, it is computationally very expensive, therefore, an alternative, analytical, approach would be preferable due to the considerable speed up of the computational time in real life applications. Moreover, the current methodology does not take into account existing experimental data, such for total and capture cross sections, that are available for many nuclei. Finally, this approach was developed to be used in reactor-scale applications and it is not suited for use in single-event applications. In this work we will rethink the entire approach to the PDF construction using a Bayesian mindset. This will allow us to provide a different definition of the PDF that allows a much faster calculation of the higher-temperature PDFs and a proper combination of theoretical and experimental PDFs following the probability theory. We will also show that our definition is well suited for single-event applications and we will make an explicit connection between our method and the standard approach. We do this by showing that the central limit theorem applies and our method leads to the same PDF obtained with the standard methodology, for a large number of events per history.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Impact of LHC vector boson production in heavy ion collisions on strange PDFs

Abstract The extraction of the strange quark parton distribution function (PDF) poses a long-standing puzzle. Measurements from neutrino-nucleus deep inelastic scattering (DIS) experiments suggest the strange quark is suppressed compared to the light sea quarks, while recent studies of $$W^\pm /Z$$ W ± / Z boson production at the LHC imply a larger strange component at small x values. As the parton flavor determination in the proton depends on nuclear corrections, e.g. from heavy-target DIS, LHC heavy ion measurements can provide a distinct perspective to help clarify this situation. In this investigation we extend the nCTEQ15 nPDFs to study the impact of the LHC proton-lead $$W^\pm /Z$$ W ± / Z production data on both the flavor differentiation and nuclear corrections. This complementary data set provides new insights on both the LHC $$W^\pm /Z$$ W ± / Z proton analyses and the neutrino-nucleus DIS data. We identify these new nPDFs as nCTEQ15WZ . Our calculations are performed using a new implementation of the nCTEQ code ( nCTEQ++ ) based on C++ which enables us to easily interface to external programs such as HOPPET, APPLgrid and MCFM. Our results indicate that, as suggested by the proton data, the small x nuclear strange sea appears larger than previously expected, even when the normalization of the $$W^{\pm }/Z$$ W ± / Z data is accommodated in the fit. Extending the nCTEQ15 analysis to include LHC $$W^\pm /Z$$ W ± / Z data represents an important step as we advance toward the next generation of nPDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Cluster spin glass correlations and dynamics in Zn 0.5⁢ Mn 0.5⁢ Te

Here, we present a combined magnetometry, muon spin-relaxation (𝜇⁢SR), and neutron-scattering study of the insulating spin glass Zn 0.5 ⁢Mn 0.5 ⁢Te, for which magnetic Mn 2+ and nonmagnetic Zn 2+ ions are randomly distributed on a face-centered cubic lattice. The magnetometry and 𝜇⁢SR results confirm a spin freezing transition around 𝑇 𝑓 ≈ 23 K, with the spin-fluctuation rate decreasing gradually and somewhat inhomogeneously through the sample volume as the temperature decreases toward 𝑇 𝑓 . Characteristic spin-correlation times well above 𝑇 𝑓 are on the order of 10 −10 s, much slower than typically observed in canonical spin glasses but in line with expectations for a cluster spin glass. Using magnetic pair distribution function (mPDF) analysis and reverse Monte Carlo (RMC) modeling of the magnetic diffuse neutron-scattering data, we show that the spin-glass ground state consists of clusters of spins exhibiting short-range-ordered type-III antiferromagnetic correlations with a locally ordered moment of 3.1⁢(1)⁢𝜇 B between nearest-neighbor spins. The type-III correlations decay exponentially as a function of spin separation distance with a correlation length of approximately 5 Å. The diffuse magnetic scattering and corresponding mPDF show no significant changes across 𝑇 𝑓 , indicating that the dynamically fluctuating short-range spin correlations in the paramagnetic state retain the same basic type-III configuration that characterizes the spin-glass state; the only change apparent from the neutron-scattering data is a gradual reduction of the correlation length and locally ordered moment with increasing temperature. Taken together, these results paint a unique and detailed picture of the local magnetic structure and dynamics in Zn 0.5 ⁢Mn 0.5⁢ Te and provide strong evidence that this material is best described as a cluster spin glass. In addition, this work showcases a statistical method for extracting diffuse scattering signals from neutron powder diffraction data, which we developed to facilitate the mPDF and RMC analysis of the neutron data. This method has the potential to be broadly useful for neutron powder diffraction experiments on a variety of materials with short-range atomic or magnetic order.

magnetism↗
DOE OSTI2024

Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films

The application of grazing-incidence total X-ray scattering (GITXS) for pair distribution function (PDF) analysis using >50 keV X-rays from synchrotron light sources has created new opportunities for structural characterization of supported thin films with high resolution. Compared with grazing-incidence wide-angle X-ray scattering, which is only useful for highly ordered materials, GITXS/PDFs expand such analysis to largely disordered or nanostructured materials by examining the atomic pair correlations dependent on the direction relative to the surface of the supporting substrate. A characterization of nanocrystalline In 2 O 3 -derived thin films is presented here with in-plane-isotropic and out-of-plane-anisotropic orientational ordering of the atomic structure, each synthesized using different techniques. The atomic orientations of such films are known to vary based on the synthetic conditions. Here, an azimuthal orientational analysis of these films using GITXS with a single incident angle is shown to resolve the markedly different orientations of the atomic structures with respect to the planar support and the different degrees of long-range order, and hence, the terminal surface chemistries. It is anticipated that orientational analysis of GITXS/PDF data will offer opportunities to extend structural analyses of thin films by providing a means to qualitatively determine the major atomic orientation within nanocrystalline and, eventually, non-crystalline films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The PDF4LHC21 combination of global PDF fits for the LHC Run III

A precise knowledge of the quark and gluon structure of the proton, encoded by the parton distribution functions (PDFs), is of paramount importance for the interpretation of high-energy processes at present and future lepton–hadron and hadron–hadron colliders. Motivated by recent progress in the PDF determinations carried out by the CT, MSHT, and NNPDF groups, we present an updated combination of global PDF fits: PDF4LHC21. It is based on the Monte Carlo combination of the CT18, MSHT20, and NNPDF3.1 sets followed by either its Hessian reduction or its replica compression. Extensive benchmark studies are carried out in order to disentangle the origin of the differences between the three global PDF sets. In particular, dedicated fits based on almost identical theory settings and input datasets are performed by the three groups, highlighting the role played by the respective fitting methodologies. We compare the new PDF4LHC21 combination with its predecessor, PDF4LHC15, demonstrating their good overall consistency and a modest reduction of PDF uncertainties for key LHC processes such as electroweak gauge boson production and Higgs boson production in gluon fusion. We study the phenomenological implications of PDF4LHC21 for a representative selection of inclusive, fiducial, and differential cross sections at the LHC. The PDF4LHC21 combination is made available via the LHAPDF library and provides a robust, user-friendly, and efficient method to estimate the PDF uncertainties associated to theoretical calculations for the upcoming Run III of the LHC and beyond.

quantum chromodynamics↗