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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations

Battery capacity is highly related to ion-pairing mechanisms in electrolytes, since a cluster formation can lead to dead Li formation, reducing the number of charge carriers and leading to capacity fading. We use molecular dynamics simulations to model an electrolyte comprising trimethyl phosphate (TMP) solvent and a lithium bis(fluorosulfonyl)imide (LiFSI) salt, exploring effects of salt concentration on solvation and ion-transport. We simulate the LiFSI-TMP electrolyte for salt concentrations of 0.7, 1.43 and 3.82 molar. A statistical analysis was performed to study ion-pairing, clustering, diffusivity, conductivity, and coordination of Li-ions, providing insights into relations between molecular structures and transport properties. Molecular structure of ionic components changes as concentration increases, from a predominant solvent separated ion pair (SSIP) and contact ion pair (CIP) to aggregate salt (AGG) and ionic cluster formation. Given the formation of the ionic cluster, the diffusion mechanism followed by Li-ions changes from a hopping/exchange to a vehicular mechanism as concentration increases; this is reflected in a decrease of ionic conductivities. Ionicity was also calculated to reveal how the ionic motion changes from an uncorrelated to a correlated one as the salt concentration increases. Furthermore, we also compared our results with experimental calculations performed for similar electrolyte systems

25 ENERGY STORAGE↗
DOE OSTI2024

Bragg glass signatures in Pd x ErTe 3 with X-ray diffraction temperature clustering

The Bragg glass phase is a nearly perfect crystal with glassy features predicted to occur in vortex lattices and charge-density-wave systems in the presence of disorder. Detecting it has been challenging, despite its sharp theoretical definition in terms of diverging correlation lengths. Here we present bulk probe evidence supporting a Bragg glass phase in the systematically disordered charge-density-wave material of Pd x ErTe 3 . We do this by using comprehensive X-ray data and a machine-learning-based analysis tool called X-ray diffraction temperature clustering (X-TEC). We establish a diverging correlation length in samples with moderate intercalation over a wide temperature range. To enable this analysis, we introduced a high-throughput measure of inverse correlation length that we call peak spread. The detection of Bragg glass order and the resulting phase diagram advance our understanding of the complex interplay between disorder and fluctuations. Moreover, the use of our analysis technique to target fluctuations through a high-throughput measure of peak spread can revolutionize the study of fluctuations in scattering experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 – 9): Implications for Electrochemical Separations

Precise functionalization of electrodes with size-selected ionic liquid (IL) clusters may improve the application of ILs in electrochemical separations. Herein, we report our combined experimental and theoretical investigation of the IL clusters [EMIM]????[BF4]????+1- (n = 1 – 9) and demonstrate their selectivity and efficiency towards targeted adsorption of molecules from solution. The structures and energies of the IL clusters, predicted with global optimization, agree with and help interpret the ion abundances and stabilities measured by high mass resolution electrospray ionization mass spectrometry and collision induced dissociation experiments. The [EMIM][BF4]2- cluster, which was identified as the most stable IL cluster, was selectively soft landed onto a working electrode. Electrochemical impedance spectroscopy revealed a lower charge transfer resistance on the soft-landed electrode containing [EMIM] [BF_4 ]_2^- compared to an electrode prepared by drop casting of IL solution, which contains the full range of IL clusters. Our findings indicate that specific IL clusters may be used to increase the efficiency of electrochemical separations by lowering the overpotentials involved.

Zhang, Jun↗
DOE OSTI2022

Probing the Role of Multi-scale Heterogeneity in Graphite Electrodes for Extreme Fast Charging

Electrode-scale heterogeneity can combine with complex electrochemical interactions to impede lithium-ion battery performance, particularly during fast charging. This research investigates the influence of electrode heterogeneity at different scales on the lithium-ion battery electrochemical performance under operational extremes. We employ image-based mesoscale simulation in conjunction with a three-dimensional electrochemical model to predict performance variability in 14 graphite electrode X-ray computed tomography data sets. Our analysis reveals that the tortuous anisotropy stemming from the variable particle morphology has a dominating influence on the overall cell performance. Cells with platelet morphology achieve lower capacity, higher heat generation rates, and severe plating under extreme fast charge conditions. On the contrary, the heterogeneity due to the active material clustering alone has minimal impact. Our work suggests that manufacturing electrodes with more homogeneous and isotropic particle morphology will improve electrochemical performance and improve safety, enabling electromobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Photometry and spectroscopy in the open cluster alpha Persei, 2.

Results from a combination of new spectroscopic and photometric observations in the lower main sequence and pre-main sequence of the open cluster alpha Persei are presented. New echelle spectroscopy has provided radial and rotational velocity information for thirteen candidate members, three of which are nonmembers based on radial velocity, absence of a Li 6707 A feature, and absence of H alpha emission. A set of revised rotational velocity estimates for several slowly rotating candidates identified earlier is given, yielding rotational velocities as low as 7 km/s for two apparent cluster members. VI photometry for several pre-main-sequence members is given; the new (V, V-I(sub K) photometry yields a more clearly defined pre-main sequence. A list of approximately 30 new faint candidate members based on the (V, V-I(sub K)), charge coupled device (CCD) photometry is presented in an effort to identify additional cluster members at very low masses. Low-dispersion spectra obtained for several of these candidates provide in some cases supporting evidence for cluster membership. The single brown dwarf candidate in this cluster is for the first time placed in a color-magnitude diagram with other cluster members, providing a better means for establishing its true status. Stars from among the list of new photometric candidates may provide the means for establishing a sequence of cluster members down to very faint magnitudes (V approximately 21) and consequently very low masses. New coordinate determinations for previous candidate members and finding charts for the new photometric candidates are provided in Appendices.

Prosser, Charles F.↗
DOE OSTI2026

Group-Additivity–Embedded Multiscale Modeling for Electric Field-Enhanced Nanocatalysis

Elucidating structure-performance relationships remains a central challenge in field-enhanced catalysis, where nanoparticles exhibit nonuniform surface sites with site-dependent responses to electric fields. Low-coordination sites (edges, corners, and tips) are particularly electric field-sensitive (EF), leading to nonuniform charge distribution, adsorption energies, and catalytic activity. Here, using ammonia decomposition on a ruthenium cluster as a model system, we develop a transferable multiscale framework integrating density functional theory, group additivity (GA), Brønsted-Evans-Polanyi scaling, and microkinetic modeling to predict EF-dependent activity across nonuniform cluster sites. Across sites and fields, the nitrogen adsorption energy (E N ) emerges as the governing descriptor, yielding robust volcano relationships whose optimum shifts systematically with field: negative fields strengthen N binding via electron accumulation, while positive fields weaken N binding via charge depletion, moving the optimal E N toward weaker binding. Microkinetic analysis shows that N≡N bond formation remains the key kinetic bottleneck over most conditions; positive fields lower the effective barrier and, critically, increase the fraction of near-optimal active sites, leading to a net enhancement in overall activity relative to zero-field and negative-field cases. By capturing EF- and site-dependent energetics with high accuracy and low computational cost, this GA-embedded multi-scale simulation workflow provides a physically interpretable route to predict and design field-enhanced nanocatalysis.

ammonia decomposition↗
DOE OSTI2021

Towards complete assignment of the infrared spectrum of the protonated water cluster H + (H 2 O) 21

The spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H + (H 2 O) n extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H + (H 2 O) 21 cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, which are ice-like and liquid-like, respectively. The effect of inter-molecular interaction between water molecules is addressed, and the vibrational resonance is found between the O-H stretching fundamental and the bending overtone of the nearest neighboring water molecule. The revelation of the spectral signature of the excess proton offers deeper insight into the nature of charge accommodation in the extended hydrogen-bonding network underpinning this aqueous cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Assessment and Requirements of Nuclear Reaction Databases for GCR Transport in the Atmosphere and Structures

The transport properties of galactic cosmic rays (GCR) in the atmosphere, material structures, and human body (self-shielding) am of interest in risk assessment for supersonic and subsonic aircraft and for space travel in low-Earth orbit and on interplanetary missions. Nuclear reactions, such as knockout and fragmentation, present large modifications of particle type and energies of the galactic cosmic rays in penetrating materials. We make an assessment of the current nuclear reaction models and improvements in these model for developing required transport code data bases. A new fragmentation data base (QMSFRG) based on microscopic models is compared to the NUCFRG2 model and implications for shield assessment made using the HZETRN radiation transport code. For deep penetration problems, the build-up of light particles, such as nucleons, light clusters and mesons from nuclear reactions in conjunction with the absorption of the heavy ions, leads to the dominance of the charge Z = 0, 1, and 2 hadrons in the exposures at large penetration depths. Light particles are produced through nuclear or cluster knockout and in evaporation events with characteristically distinct spectra which play unique roles in the build-up of secondary radiation's in shielding. We describe models of light particle production in nucleon and heavy ion induced reactions and make an assessment of the importance of light particle multiplicity and spectral parameters in these exposures.

Cucinotta, F. A.↗
DOE OSTI2024

Topological phase transition without single particle gap closing in strongly correlated systems

Here, in this study, we show two models where changing topology does not necessarily close the bulk insulating charge gap as demanded in the standard noninteracting picture. From extensive determinantal and dynamical cluster quantum Monte Carlo simulations of the half-filled and quarter-filled Kane-Mele-Hubbard model, we show that, for sufficiently strong interactions at either half- or quarter-filling, a transition between topological and trivial insulators occurs without the closing of a charge gap. To shed light on this behavior, we illustrate that an exactly solvable model reveals that while the single-particle gap remains, the many-body gap does, in fact, close. These two gaps are the same in the noninteracting system but depart from each other as the interaction turns on. We purport that for interacting systems, the proper probe of topological phase transitions is the closing of the many-body rather than the single-particle gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗
DOE OSTI2023

First Principles Modeling of Cluster-Based Solid Electrolytes (Final Technical Report)

Given the trend of global warming and the urgent need to transition from fossil fuels to green energy, lithium-ion batteries continue to be an integral part of our lives. Design, development, and understanding of novel solid-state electrolyte materials play the key role for achieving next-generation all-solid-state batteries with high energy and great safety. The current modeling schemes to develop advanced solid electrolytes are focusing on materials in which the building blocks are individual atoms. Our theoretical approach is a paradigm shift in solid-state electrolyte design. Instead of atoms, we focus on clusters as the building blocks and model these solid electrolytes and their interfaces with electrodes, especially Li-metal anode, for their successful implementation in solid-state batteries. The advantage of using the cluster ions to replace elemental ions is that the size, composition, and shape of the former can be tailored to achieve higher ionic conductivity at room temperature, electrochemical stability, and charge transfer across solid-solid interfaces than conventional materials. Specifically, the project includes: (1) Developing cluster-based solid electrolytes, where the halogen components are replaced by cluster ions that mimic the chemistry of halogens but are characterized by additional degrees of freedom, including the size, shape, composition, and motional dynamics under excitation. (2) Providing a fundamental understanding of the ion conduction mechanism in the developed cluster-based solid electrolytes; (3) Modeling the interfacial properties (i.e., structural, chemical, and transport properties) between the cluster-based solid electrolytes and electrodes at the atomic level. For the cluster-based solid electrolytes incompatible with the Li-metal anode or cathode materials, potential candidates for interfacial coatings are identified and studied. (4) Providing a theoretical framework towards optimizing critical parameters of the solid-state electrolytes that guides experimentalists to attain desired cathode-electrode interface for cluster-based solid-state electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2024

Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding

We launched a combined negative ion photoelectron spectroscopy and multiscale theoretical investigation on the geometric and electronic structures of a series of acetonitrile-solvated dodecaborate clusters, i.e., B 12 H 12 2- ·nCH 3 CN (n = 1–4). The electron binding energies of B 12 H 12 2- ·nCH 3 CN are observed to increase with cluster size, suggesting their enhanced electronic stability. B3LYP-D3(BJ)/ma-def2-TZVP geometry optimizations indicate each acetonitrile molecule binds to B 12 H 12 2- via a threefold dihydrogen bond (DHB) B3–H3 ⋮⋮⋮ H3C–CN unit, in which three adjacent nucleophilic H atoms in B 12 H 12 2- interact with the three methyl hydrogens of acetonitrile. The structural evolution from n = 1 to 4 can be rationalized by the surface charge redistributions through the restrained electrostatic potential analysis. Notably, a super-tetrahedral cluster of B 12 H 12 2- solvated by four acetonitrile molecules with 12 DHBs is observed. The post-Hartree–Fock domain-based local pair natural orbital- coupled cluster singles, doubles, and perturbative triples [DLPNO-CCSD(T)] calculated vertical detachment energies agree well with the experimental measurements, confirming the identified isomers as the most stable ones. Furthermore, the nature and strength of the intermolecular interactions between B 12 H 12 2- and CH 3 CN are revealed by the quantum theory of atoms-in-molecules and the energy decomposition analysis. Ab initio molecular dynamics simulations are conducted at various temperatures to reveal the great kinetic and thermodynamic stabilities of the selected B 12 H 12 2- ·CH 3 CN cluster. The binding motif in B 12 H 12 2- ·CH 3 CN is largely retained for the whole halogenated series B 12 X 12 2- ·CH 3 CN (X = F–I). This study provides a molecular-level understanding of structural evolution for acetonitrile-solvated dodecaborate clusters and a fresh view by examining acetonitrile as a real hydrogen bond (HB) donor to form strong HB interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ion soft landing: A unique tool for understanding electrochemical processes

Ion soft landing (SL) is a preparative mass spectrometry approach that enables deposition of mass- and charge-selected gaseous ions onto surfaces with controlled kinetic energy. The unique capabilities of SL provide an opportunity to populate electrode–electrolyte interfaces (EEIs) with well-defined intact electroactive ions of known composition, thereby facilitating the characterization of their intrinsic electrochemical properties. Here, in this perspective, we describe the SL technique and discuss how it may be used to study the effect of the charge state, stoichiometry, and composition of large redox active molecules and clusters on their electron transfer kinetics. SL has enabled the characterization of redox-active species that cannot be purified and examined using conventional bulk-phase separation and deposition approaches. Furthermore, precise control over the deposition process provides an opportunity to prepare and characterize well-defined EEIs relevant to energy storage and conversion, catalysis, and sensing.

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

A multi-phase-field model of topological pattern formation during electrochemical dealloying of binary alloys

Porous metal structures produced by electrochemical dealloying have been extensively studied for use in various applications that require high surface areas. A new comprehensive multi-phase-field (MPF) model is proposed to study topological porous patterns formed by spontaneously etching a bulk binary alloy that involves electrochemical reactions, bulk and surface diffusion, ion transport, applied electrode potential, and charge conservation. The governing equations for the alloy-porous cluster-electrolyte system account for a generalized Butler-Volmer electrochemical reaction and are in accordance with the classical nucleation theory. Based on a quantitative examination of the effects of electrode potential and precursor composition, the simulation results reproduce typical phenomena including passive surface dealloying, active porosity evolution, critical potential, and characteristic length scale in two-dimension (2-D) and three-dimension (3-D). To consider more complicated dealloying systems, the evolutions of a bimodal porous metal structure, nanocomposite, and nested porous network with a structured hierarchy are investigated. Finally, the proposed model can be a useful tool for understanding and predicting the morphology evolution of diverse porous structures during electrochemical dealloying.

Hierarchical porous structure↗
DOE OSTI2025

Unveiling the structural transformations in glassy solid electrolyte adapted to high-stress cycles

Brittleness of glass–ceramic and ceramic ion conductors is considered as a main roadblock for their implementation as electrolytes in solid-state batteries where the fractures often occur due to the pressure exerted by metallic lithium. In this regard, nano- and micro-scale ductility of the solid electrolyte allows reducing such pressure without formation of cracks. Among different types of solid state ion conductors, phosphate invert glasses seem to be promising in achieving such ductility. We report the mechanical behavior of lithium phosphorous oxynitride (LiPON) invert glass probed by static and cyclic nanoindentation. Repeated application of high intensity stress results in densification and shear deformation of material allowing LiPON to accommodate the ~ 22% nominal strain imposed by the nanoindenter without cracking. Ability to do this under repeated loading indicates robustness of LiPON when used in lithium metal batteries under cyclic charge and discharge. Using Raman spectroscopy with unsupervised K-means clustering we reveal pressure-induced formation of P 2 O 7 units which migrate to the periphery of the residual hardness impressions with cycling resulting in surface morphology of LiPON superficially similar to that of deformed bulk metallic glass.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth

Our understanding of the process of mineral nucleation is starting to evolve from the solely thermodynamical aspects in classical nucleation theory toward a mechanistic study of reactions influenced by solvation structures of ions and their dynamics. A knowledge of how these atomic and molecular interactions respond to changing solution composition and/or the nature of an interface will form a fundamental foundation to understand rate-limiting reactions and processes for nucleation and growth. Here, we review recent advances from multidisciplinary experimental and computational approaches of the structure and dynamics of aqueous solutions and mineral–liquid interfaces that will influence rates of nucleation (and growth behavior) both homogeneously in aqueous solutions and heterogeneously at mineral–liquid interfaces. Furthermore, these processes include structure (and extent) of solute clustering, solvent degrees of freedom, and the presence of noninnocent charge-balancing ions, all of which can drive the selectivity and exert control over nucleation mechanisms. Similar controlling reactions can also occur at interfaces with the added complexities of how solute ions interact with and assemble on surface sites and use different mechanisms from bulk solutes, such as lateral solvent exchanges between distinct surface sites. To gain a predictive understanding of nucleation chemistry, we emphasize several key knowledge gaps that will need to be addressed in this field and highlight the importance of combining computations and experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

GCR Transport in the Brain: Assessment of Self-Shielding, Columnar Damage, and Nuclear Reactions on Cell Inactivation Rates

Radiation shield design is driven by the need to limit radiation risks while optimizing risk reduction with launch mass/expense penalties. Both limitation and optimization objectives require the development of accurate and complete means for evaluating the effectiveness of various shield materials and body-self shielding. For galactic cosmic rays (GCR), biophysical response models indicate that track structure effects lead to substantially different assessments of shielding effectiveness relative to assessments based on LET-dependent quality factors. Methods for assessing risk to the central nervous system (CNS) from heavy ions are poorly understood at this time. High-energy and charge (HZE) ion can produce tissue events resulting in damage to clusters of cells in a columnar fashion, especially for stopping heavy ions. Grahn (1973) and Todd (1986) have discussed a microlesion concept or model of stochastic tissue events in analyzing damage from HZE's. Some tissues, including the CNS, maybe sensitive to microlesion's or stochastic tissue events in a manner not illuminated by either conventional dosimetry or fluence-based risk factors. HZE ions may also produce important lateral damage to adjacent cells. Fluences of high-energy proton and alpha particles in the GCR are many times higher than HZE ions. Behind spacecraft and body self-shielding the ratio of protons, alpha particles, and neutrons to HZE ions increases several-fold from free-space values. Models of GCR damage behind shielding have placed large concern on the role of target fragments produced from tissue atoms. The self-shielding of the brain reduces the number of heavy ions reaching the interior regions by a large amount and the remaining light particle environment (protons, neutrons, deuterons. and alpha particles) may be the greatest concern. Tracks of high-energy proton produce nuclear reactions in tissue, which can deposit doses of more than 1 Gv within 5 - 10 cell layers. Information on rates of cell killing from GCR, including patterns of cell killing from single particle tracks. can provide useful information on expected differences between proton and HZE tracks and clinical experiences with photon irradiation. To model effects on cells in the brain, it is important that transport models accurately describe changes in the GCR due to interactions in the cranium and proximate tissues. We describe calculations of the attenuated GCR particle fluxes at three dose-points in the brain and associated patterns of cell killing using biophysical models. The effects of the brain self-shielding and bone-tissue interface of the skull in modulating the GCR environment are considered. For each brain dose-point, the mass distribution in the surrounding 4(pi) solid angle is characterized using the CAM model to trace 512 rays. The CAM model describes the self-shielding by converting the tissue distribution to mass-equivalent aluminum, and nominal values of spacecraft shielding is considered. Particle transport is performed with the proton, neutron, and heavy-ion transport code HZETRN with the nuclear fragmentation model QMSFRG. The distribution of cells killed along the path of individual GCR ions is modeled using in vitro cell inactivation data for cells with varying sensitivity. Monte Carlo simulations of arrays of inactivated cells are considered for protons and heavy ions and used to describe the absolute number of cell killing events of various magnitude in the brain from the GCR. Included are simulations of positions of inactivated cells from stopping heavy ions and nuclear stars produced by high-energy ions most importantly, protons and neutrons.

Shavers, M. R.↗
DOE OSTI2022

Performance Before and After Irradiation of Pixelated 3D Silicon Sensors for the HL-LHC CMS Tracker

The Large Hadron Collider (LHC) particle accelerator at European Center for Nuclear Research (CERN) will be shut down starting in 2026 to achieve the High Luminosity Large Hadron Collider (HL-LHC) upgrade. The upgrade will allow for higher fluences, in order to increase the probability of detecting increasingly rare particles, and to obtain higher precision measurements of known particles. To accommodate the new accelerator conditions, many aspects of the Compact Muon Solenoid (CMS) detector will be upgraded; of particular interest for this thesis are the silicon pixel detectors located in the inner tracker. These will be replaced and upgraded to accommodate the higher fluences of the HL-LHC upgrade, as well as to replace existing sensors which have sustained radiation damage. In order for the new sensors to operate under high luminosity conditions, they must be increasingly radiation hard, and in order to detect rare particles, they must be increasingly more precise. The performance of one Centro Nacional de Microelectronica (CNM) 3D silicon sensor before and after undergoing irradiation at fluences similar to those which will be observed at the HL-LHC was investigated to determine radiation hardness and precision. Data was collected at Fermi National Laboratory (Fermilab), in the Fermi National Laboratory Test Beam Facility (FTBF) silicon tracker telescope, which can be used to determine the number of particles, and tracks made by high energy protons passing through. The sensor was also irradiated at Fermilab in the Irradiation Test Area (ITA). Prior to data collection a tuning procedure is carried out to determine ideal bias voltage operating conditions, mask noisy and dead pixels, adjust to the ideal threshold, and map sensor gain. Data is then collected at the FTBF, where the sensor is installed in the center of the FTBF silicon telescope. Variables, including angle and bias voltage, are varied throughout data collection. Data is then processed using an alignment software to determine the exact telescope geometry, along with the tracks which were observed passing through the sensor and telescope. Sensor performance was found to be comparable before and after irradiation, with irradiated results showing slightly lower efficiencies and cluster sizes. Position resolution is comparable both before and after irradiation, and similar distributions of cluster shape are observed. After irradiation, the sensor shows increasing collected charge with bias, an indication of increased width of the depletion region. Peak charge pre-irradiation is higher than post-irradiation peak charge, indicating the irradiated results are not taken under fully-depleted conditions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗