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NASA NTRS2009

Complexity for Survival of Living Systems

A logical connection between the survivability of living systems and the complexity of their behavior (equivalently, mental complexity) has been established. This connection is an important intermediate result of continuing research on mathematical models that could constitute a unified representation of the evolution of both living and non-living systems. Earlier results of this research were reported in several prior NASA Tech Briefs articles, the two most relevant being Characteristics of Dynamics of Intelligent Systems (NPO- 21037), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48; and Self-Supervised Dynamical Systems (NPO- 30634) NASA Tech Briefs, Vol. 27, No. 3 (March 2003), page 72. As used here, living systems is synonymous with active systems and intelligent systems. The quoted terms can signify artificial agents (e.g., suitably programmed computers) or natural biological systems ranging from single-cell organisms at one extreme to the whole of human society at the other extreme. One of the requirements that must be satisfied in mathematical modeling of living systems is reconciliation of evolution of life with the second law of thermodynamics. In the approach followed in this research, this reconciliation is effected by means of a model, inspired partly by quantum mechanics, in which the quantum potential is replaced with an information potential. The model captures the most fundamental property of life - the ability to evolve from disorder to order without any external interference. The model incorporates the equations of classical dynamics, including Newton s equations of motion and equations for random components caused by uncertainties in initial conditions and by Langevin forces. The equations of classical dynamics are coupled with corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces that are gradients of the information potential, which, in turn, is a function of the probability densities. The probability densities are associated with mental images both self-image and nonself images (images of external objects that can include other agents). The evolution of the probability densities represents mental dynamics. Then the interaction between the physical and metal aspects of behavior is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. The interaction of a system with its self and nonself images affords unlimited capacity for increase of complexity. There is a biological basis for this model of mental dynamics in the discovery of mirror neurons that learn by imitation. The levels of complexity attained by use of this model match those observed in living systems. To establish a mechanism for increasing the complexity of dynamics of an active system, the model enables exploitation of a chain of reflections exemplified by questions of the form, "What do you think that I think that you think...?" Mathematically, each level of reflection is represented in the form of an attractor performing the corresponding level of abstraction with more details removed from higher levels. The model can be used to describe the behaviors, not only of biological systems, but also of ecological, social, and economics ones.

Zak, Michail↗

NASA NTRS2003

Martian Crustal Magnetism: What Have We Learned After Approximately 6 Years of MGS Observations?

The MAG/ER investigation aboard the Mars Global Surveyor (MGS) has established conclusively that an internal, dynamo-generated field does not currently exist at Mars and discovered, unexpectedly, strong magnetization in the crust. An estimate of the upper limit of the current Mars dipole moment derived from the MGS data yields M < ~2 x 10(exp 17) A-m2, which corresponds to a surface equatorial field strength of < 0.5 nT. The intense magnetization of the crust is closely associated with the ancient, heavily cratered high terrain, which lies south of Mars dichotomy boundary. The correlation of magnetization with the old terrain and the role of impacts, which have modified the magnetic properties of the crust, constitute a new and powerful diagnostic tool that is providing a unique view into the early thermal history of the planet, which was almost totally unknown prior to the arrival of MGS. Data from the Lunar Prospector mission complement contemporary analyses and interpretation of crustal magnetism in planetary system bodies that do not currently possess core dynamos. The observation of magnetic lineations over Terra Sirenum (Sirenum Fossae) and Terra Cimmeria, are suggestive of tectonic processes observed at Earth in association with sea-floor spreading and geomagnetic field reversals. If this association is correct, it would indicate the possible existence of plate tectonics and magnetic field reversals in Mars' early history. Alternative models involving fault/graben formation associated with the fracturing of a thin, magnetized crustal layer by tectonic or volcanism-induced stresses, yield equally valid interpretations. To date, no reliable correlation between topography, geology and crustal magnetism has been established and the origin of these remarkable Martian magnetic anomalies remains a mystery.

M H Acuna↗

DOE OSTI2026

Search for low-mass hidden-valley dark showers with non-prompt muon pairs in proton-proton collisions at $\sqrt{s}=13$ TeV

A search for signatures of a dark analog to quantum chromodynamics is performed. The analysis targets long-lived dark mesons that decay into standard-model particles, with a high branching fraction of the dark mesons decaying into muons. The dark mesons are formed by the hadronisation of dark partons, which are produced by a decay of the Higgs boson. The search is performed using a data set corresponding to an integrated luminosity of 41.6 fb −1 , which was collected in proton-proton collisions at $\sqrt{s}=13$ TeV by the CMS experiment at the CERN LHC in 2018 using non-prompt muon triggers. The search is based on resonant muon pair signatures. Machine-learning techniques are employed in the analysis, utilising boosted decision trees to discriminate between signal and background. No significant excess is observed above the standard model expectation. Upper limits on the branching fraction of the Higgs boson decaying to dark partons are determined to be as low as 10−4 at 95% confidence level, surpassing and extending the existing limits on models with dark $\tilde{ω}$ mesons for mean proper decay lengths of less than 500 mm and for $\tilde{ω}$ masses down to 0.3 GeV. First limits are set for extended dark-shower models with two dark flavours that contain dark photons, probing their masses down to 0.33 GeV.

Beyond Standard Model↗

DOE OSTI2024

Predicting non-linear stress–strain response of mesostructured cellular materials using supervised autoencoder

Recent breakthroughs in advanced manufacturing capabilities have made it possible to design and print sophisticated topologies of cellular structures using diverse engineering materials such as metals, polymers, and ceramics. In these architectured materials, it is often desirable to tailor the mechanical properties by altering the unit cell topology. This necessitates an in-depth understanding of how the topology of the unit cell structure affects the macroscopic behavior of the material in both the linear and the non-linear regimes encountered under large compression. Here, we have developed a machine learning (ML) approach capable of accelerating the prediction of the stress–strain response of a polymer-based cellular structure under uniaxial confined compression. As part of generating the training data for ML, 60,000 mesostructures were generated using a relatively novel approach based on cellular automata, and their corresponding stress–strain responses were obtained from the finite element simulations. Principal component analysis (PCA) was used to reduce the dimensionality of the stress–strain curves. With only 20 principal components, PCA captured 99.89% of the variance in the stress–strain curves while reducing the dimensionality by 5X. ML using supervised autoencoder was able to successfully speed up the prediction of the non-linear stress–strain response of a unit cell by up to 4600X. The proposed method can serve as an efficient data generation tool and a rapid means for predicting the structure–property relationship through accelerated forward modeling of cellular materials under compaction, in cases where the macroscopic stress–strain response is governed by the unit-cell topology.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Search for new physics in final states with semivisible jets or anomalous signatures using the ATLAS detector

A search is presented for hadronic signatures of beyond the Standard Model (BSM) physics, with an emphasis on signatures of a strongly coupled hidden dark sector accessed via resonant production of a 𝑍′ mediator. The ATLAS experiment dataset collected at the Large Hadron Collider from 2015 to 2018 is used, consisting of proton-proton collisions at $\sqrt{𝑠}$ = 13 TeV and corresponding to an integrated luminosity of 140 fb −1 . The 𝑍′ mediator is considered to decay to two dark quarks, which each hadronize and decay to showers containing both dark and Standard Model particles, producing a topology of interacting and noninteracting particles within a jet known as “semivisible.” Machine learning methods are used to select these dark showers and reject the dominant background of mismeasured multijet events, including an anomaly detection approach to preserve broad sensitivity to a variety of BSM topologies. A resonance search is performed by fitting the transverse mass spectrum based on a functional form background estimation. No significant excess over the expected background is observed. Results are presented as limits on the production cross section of semivisible jet signals, parametrized by the fraction of invisible particles in the decay and the 𝑍′ mass, and by quantifying the significance of any generic Gaussian-shaped mass peak in the anomaly region.

particle dark matter↗

DOE OSTI2026

Evidence for $CP$ violation and measurement of $CP$-violating parameters in B$^0_\mathrm{s}$ $\to$ J/$\psi\,\phi$(1020) decays in pp collisions at $\sqrt{s} =$ 13 TeV

A pioneering machine-learning-based flavor-tagging algorithm combining same-side and opposite-side tagging is used to obtain the equivalent of 27$\,$000 tagged B$^0_\mathrm{s}$$\to$ J/$\psi\, \phi$(1020) decays from pp collisions at $\sqrt{s} =$ 13 TeV, collected by the CMS experiment and corresponding to an integrated luminosity of 96.5 fb$^{-1}$. A time- and flavor-dependent angular analysis of the $\mu^+\mu^-$K$^+$K$^-$ final state is used to measure parameters of the $\mathrm{B}^0_\mathrm{s}$-$\overline{\mathrm{B}}^0_\mathrm{s}$ system. The weak phase is measured to be $\phi_\mathrm{s}$ = $-$73 $\pm$ 23 (stat) $\pm$ 7 (syst) mrad, which, combined with a $\sqrt{s}$ = 8 TeV CMS result, gives $\phi_\mathrm{s}$ = $-$74 $\pm$ 23 mrad. This value differs from zero by 3.2 standard deviations, providing evidence for $CP$ violation in B$^0_\mathrm{s}$$\to$ J/$\psi\,\phi$(1020) decays. All measured physics parameters are found to agree with standard model predictions where available.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Graph-learning approach to combine multiresolution seismic velocity models

SUMMARY The resolution of velocity models obtained by tomography varies due to multiple factors and variables, such as the inversion approach, ray coverage, data quality, etc. Combining velocity models with different resolutions can enable more accurate ground motion simulations. Toward this goal, we present a novel methodology to fuse multiresolution seismic velocity maps with probabilistic graphical models (PGMs). The PGMs provide segmentation results, corresponding to various velocity intervals, in seismic velocity models with different resolutions. Further, by considering physical information (such as ray path density), we introduce physics-informed probabilistic graphical models (PIPGMs). These models provide data-driven relations between subdomains with low (LR) and high (HR) resolutions. Transferring (segmented) distribution information from the HR regions enhances the details in the LR regions by solving a maximum likelihood problem with prior knowledge from HR models. When updating areas bordering HR and LR regions, a patch-scanning policy is adopted to consider local patterns and avoid sharp boundaries. To evaluate the efficacy of the proposed PGM fusion method, we tested the fusion approach on both a synthetic checkerboard model and a fault zone structure imaged from the 2019 Ridgecrest, CA, earthquake sequence. The Ridgecrest fault zone image consists of a shallow (top 1 km) high-resolution shear-wave velocity model obtained from ambient noise tomography, which is embedded into the coarser Statewide California Earthquake Center Community Velocity Model version S4.26-M01. The model efficacy is underscored by the deviation between observed and calculated traveltimes along the boundaries between HR and LR regions, 38 per cent less than obtained by conventional Gaussian interpolation. The proposed PGM fusion method can merge any gridded multiresolution velocity model, a valuable tool for computational seismology and ground motion estimation.

Geochemistry & Geophysics↗

DOE OSTI2024

Structures of neural network effective theories

We develop a diagrammatic approach to effective field theories (EFTs) corresponding to deep neural networks at initialization, which dramatically simplifies computations of finite-width corrections to neuron statistics. The structures of EFT calculations make it transparent that a single condition governs criticality of all connected correlators of neuron preactivations. Understanding of such EFTs may facilitate progress in both deep learning and field theory simulations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

RU-net for automatic characterization of TRISO fuel cross sections

During irradiation, phenomena such as kernel swelling and buffer densification may impact the performance of tristructural isotropic (TRISO) particle fuel. Post-irradiation microscopy is often used to identify these irradiation-induced morphologic changes. However, each fuel compact generally contains thousands of TRISO particles. Manually performing the work to get statistical information on these phenomena is cumbersome and subjective. Here, to reduce the subjectivity inherent in that process and to accelerate data analysis, we used convolutional neural networks (CNNs) to automatically segment cross-sectional images of microscopic TRISO layers. CNNs are a class of machine-learning algorithms specifically designed for processing structured grid data. They have gained popularity in recent years due to their remarkable performance in various computer vision tasks, including image classification, object detection, and image segmentation. In this research, we generated a large irradiated TRISO layer dataset with more than 2,000 microscopic images of cross-sectional TRISO particles and the corresponding annotated images. Based on these annotated images, we used different CNNs to automatically segment different TRISO layers. These CNNs include RU-Net (developed in this study), as well as three existing architectures: U-Net, Residual Network (ResNet), and Attention U-Net. The preliminary results show that the model based on RU-Net performs best in terms of Intersection over Union (IoU). Using CNN models, we can expedite the analysis of TRISO particle cross sections, significantly reducing the manual labor involved and improving the objectivity of the segmentation results.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Co-orchestration of multiple instruments to uncover structure–property relationships in combinatorial libraries

The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations via multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow via multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO3 library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Search for long-lived particles using displaced vertices and missing transverse momentum in proton-proton collisions at s = 13 TeV

A search for the production of long-lived particles in proton-proton collisions at a center-of-mass energy of 13 TeV at the CERN LHC is presented. The search is based on data collected by the CMS experiment in 2016–2018, corresponding to a total integrated luminosity of 137 fb − 1 . This search is designed to be sensitive to long-lived particles with mean proper decay lengths between 0.1 and 1000 mm, whose decay products produce a final state with at least one displaced vertex and missing transverse momentum. A machine learning algorithm, which improves the background rejection power by more than an order of magnitude, is applied to improve the sensitivity. The observation is consistent with the standard model background prediction, and the results are used to constrain split supersymmetry (SUSY) and gauge-mediated SUSY breaking models with different gluino mean proper decay lengths and masses. This search is the first CMS search that shows sensitivity to hadronically decaying long-lived particles from signals with mass differences between the gluino and neutralino below 100 GeV. It sets the most stringent limits to date for split-SUSY models and gauge-mediated SUSY breaking models with gluino proper decay length less than 6 mm. © 2024 CERN, for the CMS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2007

Shock Characteristics Measured Upstream of Both a Forward-Swept and an Aft-Swept Fan

Three different types of diagnostic data-blade surface flow visualization, shroud unsteady pressure, and laser Doppler velocimeter (LDV)--were obtained on two fans, one forward-swept and one aft-swept, in order to learn more about the shocks which propagate upstream of these rotors when they are operated at transonic tip speeds. Flow visualization data are presented for the forward-swept fan operating at 13831 rpm(sub c), and for the aft-swept fan operating at 12500 and 13831 rpm(sub c) (corresponding to tip rotational Mach numbers of 1.07 and 1.19, respectively). The flow visualization data identify where the shocks occur on the suction side of the rotor blades. These data show that at the takeoff speed, 13831 rpm(sub c), the shocks occurring in the tip region of the forward-swept fan are further downstream in the blade passage than with the aft-swept fan. Shroud unsteady pressure measurements were acquired using a linear array of 15 equally-spaced pressure transducers extending from two tip axial chords upstream to 0.8 tip axial chords downstream of the static position of the tip leading edge of each rotor. Such data are presented for each fan operating at one subsonic and five transonic tip speeds. The unsteady pressure data show relatively strong detached shocks propagating upstream of the aft-swept rotor at the three lowest transonic tip speeds, and weak, oblique pressure disturbances attached to the tip of the aft-swept fan at the two highest transonic tip speeds. The unsteady pressure measurements made with the forward-swept fan do not show strong shocks propagating upstream of that rotor at any of the tested speeds. A comparison of the forward-swept and aft-swept shroud unsteady pressure measurements indicates that at any given transonic speed the pressure disturbance just upstream of the tip of the forward-swept fan is much weaker than that of the aft-swept fan. The LDV data suggest that at 12500 and 13831 rpm(sub c), the forward-swept fan swallowed the passage shocks occurring in the tip region of the blades, whereas the aft-swept fan did not. Due to this difference, the flows just upstream of the two fans were found to be quite different at both of these transonic speeds. Nevertheless, despite distinct differences just upstream of the two rotors, the two fan flows were much more alike about one axial blade chord further upstream. As a result, the LDV data suggest that it is unwise to attempt to determine the effect that the shocks have on far field noise by focusing only on measurements (or CFD predictions) made very near the rotor. Instead, these data suggest that it is important to track the shocks throughout the inlet.

Podboy, Gary G.↗

DOE OSTI2025

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Multi-fidelity equations of state and transport coefficient datasets for pulsed-power applications

Reliably simulating experiments relevant to the National Nuclear Security Administration (NNSA) requires a detailed description of material properties across a wide range of conditions. Such properties include the equations of state, charged-particle transport coefficients, and optical properties like the opacity. Together, these properties make up the material models used in radiation-magnetohydrodynamic simulations of nuclear fusion experiments. Many of these models do not incorporate uncertainties in the data used to produce them. It is unknown whether these uncertainties significantly impact the interpretation of simulation results and diagnostics. The purpose of this work is to quantify how such uncertainties impact simulations of pulsed-power experiments. We accomplished this task by first assessing discrepancies between approaches used to generate the data. This included bringing together members of the high-energy-density community spanning the three NNSA laboratories and multiple universities. Then, using these data, we developed a general framework that systematically incorporates physical uncertainties within the material models suitable for uncertainty quantification analyses. The framework utilizes machine learning, Bayesian inference, and incorporates multi-fidelity datasets. We demonstrated the framework by quantifying the impact that material model uncertainties have on simulations of pulsed-power experiments underway on Z at Sandia National Laboratories. As a result of this work, we discovered that modest uncertainties in material models (roughly 20%) correspond to significant uncertainties in the outputs from simulations. Our framework has enabled rapid construction of material models through an automated procedure and allows for the generation of material models of interest to the NNSA.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Preliminary Computational Analysis of the (HIRENASD) Configuration in Preparation for the Aeroelastic Prediction Workshop

This paper presents preliminary computational aeroelastic analysis results generated in preparation for the first Aeroelastic Prediction Workshop (AePW). These results were produced using FUN3D software developed at NASA Langley and are compared against the experimental data generated during the HIgh REynolds Number Aero- Structural Dynamics (HIRENASD) Project. The HIRENASD wind-tunnel model was tested in the European Transonic Windtunnel in 2006 by Aachen University0s Department of Mechanics with funding from the German Research Foundation. The computational effort discussed here was performed (1) to obtain a preliminary assessment of the ability of the FUN3D code to accurately compute physical quantities experimentally measured on the HIRENASD model and (2) to translate the lessons learned from the FUN3D analysis of HIRENASD into a set of initial guidelines for the first AePW, which includes test cases for the HIRENASD model and its experimental data set. This paper compares the computational and experimental results obtained at Mach 0.8 for a Reynolds number of 7 million based on chord, corresponding to the HIRENASD test conditions No. 132 and No. 159. Aerodynamic loads and static aeroelastic displacements are compared at two levels of the grid resolution. Harmonic perturbation numerical results are compared with the experimental data using the magnitude and phase relationship between pressure coefficients and displacement. A dynamic aeroelastic numerical calculation is presented at one wind-tunnel condition in the form of the time history of the generalized displacements. Additional FUN3D validation results are also presented for the AGARD 445.6 wing data set. This wing was tested in the Transonic Dynamics Tunnel and is commonly used in the preliminary benchmarking of computational aeroelastic software.

Chwalowski, Pawel↗

DOE OSTI2025

Data Science-Driven Discovery of Multimetallic Oxygen-cycle Electrocatalysts for Enhanced Energy Conversion

The overarching objective of this effort has been to combine state-of-the-art data science techniques, first principles analyses, and molecular-level characterization of electrocatalyst structure and reactivity to identify both in-situ mechanisms for degradation and transformation of electrocatalysts with highly complex catalytic structures and the impact of these transformations on catalytic activity. The primary catalysts of interest have been multielemental alloys, including high entropy alloys (HEA’s), which are characterized by a high degree of disorder and up to 20 different elements within a single nanoparticle. We have applied these strategies primarily to energy-critical oxygen cycle electrocatalytic reactions, including oxygen reduction (ORR), but we have also considered extensions to non-electrochemical chemistries such as ammonia synthesis and decomposition. We have made strong progress in the development of computational methods on both the level of machine learning methods development as well as first principles-based treatments of HEA’s, and we have leveraged these insights to propose promising HEA catalysts for the ORR. On the experimental side, we developed new HEA synthesis and characterization protocols relevant to these reactions and developed a database combining our experimental results with corresponding computational tools.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Machine learning enabled measurements of astrophysical (p,n) reactions with the SECAR recoil separator

he synthesis of heavy elements in supernovae is affected by low-energy (n,p) and (p,n) reactions on unstable nuclei, yet experimental data on such reaction rates are scarce. The SECAR (SEparator for CApture Reactions) recoil separator at FRIB (Facility for Rare Isotope Beams) was originally designed to measure astrophysical reactions that change the mass of a nucleus significantly. We used a novel approach that integrates machine learning with ion-optical simulations to find an ion-optical solution for the separator that enables the measurement of (p,n) reactions, despite the reaction leaving the mass of the nucleus nearly unchanged. A new measurement of the 58 Fe (p,n)⁢ 58 Co reaction in inverse kinematics with a 3.66 ± 0.12 MeV/nucleon 58 Fe beam (corresponding to 3.69 ± 0.12 MeV proton energy in normal kinematics) yielded a cross-section of 20.3 ± 6.3 mb and served as a proof of principle experiment for the new technique demonstrating its effectiveness in achieving the required performance criteria. This novel approach paves the way for studying astrophysically important (p,n) reactions on unstable nuclei produced at FRIB.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Exploring Li-Ion Transport Properties of Li 3 TiCl 6 : A Machine Learning Molecular Dynamics Study

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li 3 TiCl 6 cathode at six different temperatures, ranging from 25°C to 100°C. In this work, deep neural network method and data generated by ab − initio molecular dynamics (AIMD) simulations were deployed to build a high-fidelity MLFF. Radial distribution functions, Li-ion mean square displacements (MSD), diffusion coefficients, ionic conductivity, activation energy, and crystallographic direction-dependent migration barriers were calculated and compared with corresponding AIMD and experimental data to benchmark the accuracy of the MLFF. From MSD analysis, we captured both the self and distinct parts of Li-ion dynamics. The latter reveals that the Li-ions are involved in anti-correlation motion that was rarely reported for solid-state materials. Similarly, the self and distinct parts of Li-ion dynamics were used to determine Haven’s ratio to describe the Li-ion transport mechanism in Li 3 TiCl 6 . Obtained trajectory from molecular dynamics infers that the Li-ion transportation is mainly through interstitial hopping which was confirmed by intra- and inter-layer Li-ion displacement with respect to simulation time. Ionic conductivity (1.06 mS/cm) and activation energy (0.29eV) calculated by our simulation are highly comparable with that of experimental values. Overall, the combination of machine-learning methods and AIMD simulations explains the intricate electrochemical properties of the Li 3 TiCl 6 cathode with remarkably reduced computational time. Thus, our work strongly suggests that the deep neural network-based MLFF could be a promising method for large-scale complex materials.

Selvaraj, Selva Chandrasekaran (ORCID:000000029023↗