MRSEC Research Data
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Item Data for Dynamic Masks and External Fields in Periodic Self-Consistent Field Theory: A Case Study on Double-Gyroid Thin Films(2025-07-03) Magruder, Benjamin; Dorfman, Kevin; dorfman@umn.edu; Dorfman, Kevin; Dorfman research groupThe data set contains the results of thin-film self-consistent field theory calculations for the double-gyroid phase and other related phases in AB diblock polymers. All results used to construct the figures in the manuscript are included in this data set, along with many of the scripts used to perform the analysis in the manuscript. The PSCF software package (C++ version, v1.2) was used to generate this dataset (https://github.com/dmorse/pscfpp).Item Supporting data for Thermal Performance of Materials for Heat-Assisted Magnetic Recording(2025-04-28) Xu, Xiaotian; Zhang, Chi; Guo, Silu; Seaton, Nicholas; Mkhoyan, K. Andre; Roth, Joseph; Gong, Jie; Zheng, Xuan; Zuckerman, Neil; Wang, Xiaojia; wang4940@umn.edu; Wang, Xiaojia; Materials Research Science & Engineering Center (MRSEC)Heat-Assisted Magnetic Recording (HAMR) enhances hard disk storage capacity by using localized laser heating to transiently lower the coercivity of high thermal-stability media, enabling nanoscale bit writing. A critical barrier to HAMR implementation lies in thermal management, necessitating accurate determination of material thermal properties across operational temperatures. Here, we investigate the temperature-dependent thermal conductivities (300–500 K) of thin-film materials in HAMR heads—including dielectrics (amorphous SiO₂, Al₂O₃, AlN), metals (Au, Cu), and magnetic alloys (NiFe, CoFe)—using time-domain thermoreflectance. Amorphous SiO₂ and Al₂O₃ exhibit rising thermal conductivity with temperature, consistent with typical amorphous material behavior. In contrast, polycrystalline AlN displays weak thermal anisotropy, with both in-plane and cross-plane conductivities decreasing as temperature increases. These values are substantially lower than those of single-crystal bulk AlN, a consequence of phonon scattering at grain boundaries and defects. Metallic (Au, Cu) and magnetic alloy (NiFe, CoFe) films show negligible thermal conductivity variations across the tested temperature range. For Au and Cu, the suppressed thermal conductivities align with predictions from a diffuse electron-boundary scattering model. These findings establish essential structure-thermal property relationships for optimizing HAMR head materials, particularly highlighting the role of microstructural defects in suppressing heat transfer within dielectric layers while affirming the temperature resilience of metallic components.Item Supporting Data for High Metal-Insulator Topotactic Cycling Endurance in Electrochemically Gated La₁₋ₓSrₓCoO₃₋𝛿 Probed by Humidity-Dependent Operando FTIR Spectroscopy(2025-04-25) Chakraborty, Rohan D; Liang, Jierui; Fasasi, Teslim A; Stoerzinger, Kelsey A; Leighton , Chris; Ferry, Vivian E; veferry@umn.edu; Ferry, Vivian E; Materials Research Science & Engineering Center (MRSEC)The data included here contain the information necessary to recreate the figures in a manuscript titled "High Metal-Insulator Topotactic Cycling Endurance in Electrochemically Gated La₁₋ₓSrₓCoO₃₋δ Probed by Humidity-Dependent Operando FTIR Spectroscopy". The data files include experimental operando transmittance data for electrochemically gated La₁₋ₓSrₓCoO₃₋𝛿 (LSCO) films collected at different gate voltages, ex situ experimental transmittance data for LSCO films with/without ion gel electrolytes, gate current measurements of LSCO films during electrochemical gating, and post-gating spatially-dependent optical transmittance data of LSCO films.Item Supporting Data for Large Near-Infrared Refractive Index Modulation in Ion-Gel-Gated BaSnO₃ for Active Metasurfaces(2025-04-18) Chakraborty, Rohan D; Leighton, Chris; Ferry, Vivian E; veferry@umn.edu; Ferry, Vivian E; Materials Research Science & Engineering Center (MRSEC)The data included here contain the information necessary to recreate the figures in a manuscript titled "Large Near-Infrared Refractive Index Modulation in Ion-Gel-Gated BaSnO₃ for Active Metasurfaces". The data files include experimental X-ray diffraction, optical transmittance, spectroscopic ellipsometry, and Hall effect measurements. They also include electrostatic modeling, refractive index modeling, and full-wave electromagnetic simulation data.Item The experimental and modeled resonance Raman and absorption dataset for pentacene polaritons measured at various angles taken in the Frontiera lab at the University of Minnesota in 2023(2025-02-24) Alam, Shahzad; Liu, Yicheng; Holmes, Russell J; Frontiera, Renee R; rrf@umn.edu; Frontiera, Renee R.; University of Minnesota Frontiera Research LabThis dataset contains resonance Raman measurements and angle-resolved reflectivity data for two optical cavities with pentacene layers of 27 nm and 39 nm thickness, as well as a 27 nm pentacene thin film at various angles. Additionally, it includes results from resonance Raman intensity analysis, comprising modeled absorption cross-section and Raman cross-section profiles for the same three systems.Item Supporting Data for Mesoscopic Morphologies in Frustrated ABC Bottlebrush Block Terpolymers(2025-02-03) Cui, Shuquan; Murphy, Elizabeth A; Santra, Subrata; Bates, Frank S; Lodge, Timothy P; lodge@umn.edu; Lodge, Timothy P; University of Minnesota Department of ChemistryBottlebrush block polymers, characterized by densely grafted side chains extending from a backbone, have recently garnered significant attention. A particularly attractive feature is the accessibility of ordered morphologies with domain spacings exceeding several hundred nanometers, a capability that is challenging to achieve with linear polymers. These large morphologies make bottlebrush block polymers promising for various applications, such as photonic crystals. However, the structures observed in AB diblock bottlebrushes are generally limited to simple lamellae and cylindrical phases, which restricts their use in many applications. In this study, we synthesized a large library of 50 ABC bottlebrush triblock terpolymers, poly(DL-lactide)-b-poly(ethylene-alt-propylene)-b-polystyrene (PLA-PEP-PS), spanning a wide range of compositions using ring-opening metathesis polymerization (ROMP) of norbornene-functionalized macromonomers. This constitutes a frustrated system, in that the mandatory internal interfaces (PLA/PEP) have larger interfacial energies than PLA/PS. We systematically explored phase behavior using small-angle X-ray scattering (SAXS) and transmission electron microscopy (TEM). Morphological characterization revealed a series of intriguing mesoscopic structures, including layered microstructures, core-shell hexagonally packed cylinders (CSHEX, plane group p6mm), alternating tetragonally packed cylinders (ATET, plane group p4mm), and an unprecedented morphology, rectangular centered cylinders-in-undulating-lamellae (RCCUL, plane group c2mm). Adjustments in molecular weight resulted in a wide range of unit cell dimensions (exemplified by RCCUL), from 40 nm to over 130 nm. This work demonstrates that multiblock bottlebrushes offer promising opportunities for developing materials with novel diverse structures and a broad range of domain dimensions.Item Thermodynamic Free Energy Data for Ge/GeO₂ Phase Stability(2025-01-30) Szymanski, Nathan J; Noordhoek, Kyle; Liu, Fengdeng; Shin, Ho-sung; Kim, Donghwan; Bartel, Christopher J; Jalan, Bharat; nszymans@umn.edu; Szymanski, Nathan; DMC LabThis dataset includes thermodynamic free energy calculations for GeO₂ reactions involving GeO and O₂. The data provides insights into phase stability and reaction kinetics under varying conditions, supporting experimental findings in GeO₂ thin-film synthesis via molecular beam epitaxy (MBE).Item Supporting Data for Cylinders-in-Undulating-Lamellae Morphology from ABC Bottlebrush Block Terpolymers(2025-01-06) Cui, Shuquan; Murphy, Elizabeth A; Zhang, Wei; Zografos, Aristotelis; Shen, Liyang; Bates, Frank S; Lodge, Timothy P; lodge@umn.edu; Lodge, Timothy P; University of Minnesota Department of ChemistryBlock polymer self-assembly affords a versatile bottom-up strategy to develop materials with desired properties dictated by specific symmetries and dimensions. Owing to distinct properties compared with linear counterparts, bottlebrush block polymers with side chains densely grafted on a backbone have attracted extensive attention. However, the morphologies found in bottlebrush block polymers so far are limited, and only lamellar and cylindrical ordered phases have been reported in diblock bottlebrushes. The absence of complex morphologies such as networks might originate from the intrinsically stiff backbone architecture. We experimentally investigated the morphologies of non-frustrated ABC bottlebrush block terpolymers, based on two chemistries, poly(ethylene-alt-propylene)-b-polystyrene-b-poly(DL-lactic acid) (PEP-PS-PLA) and PEP-b-PS-b-poly(ethylene oxide) (PEP-PS-PEO) synthesized by ring-opening metathesis polymerization of norbornene-terminated macromonomers. Structural characterization based on small-angle X-ray scattering and transmission electron microscopy measurements revealed an unprecedented cylinders-in-undulating-lamellae (CUL) morphology with p2 symmetry, for both systems. Additionally, automated liquid chromatography was employed to fractionate the PEP-PS-PLA bottlebrush polymer, leading to fractions with a spectrum of morphologies, including the CUL. These findings underscore the significance of macromolecular dispersity in nominally narrow dispersity bottlebrush polymers, while demonstrating the power of this fractionation technique.Item Supporting Data for Circular Dichroism of Distorted Double Gyroid Thin Film Metamaterials(2024-11-04) McGuinness, Emily; Magruder, Benjamin; Dorfman, Kevin; Ellison, Chris; Ferry, Vivian; veferry@umn.edu; Ferry, Vivian; Department of Chemical Engineering and Materials Science, University of MinnesotaStrong circular dichroism (CD) has been reported in triply periodic, co-continuous gyroid thin films for certain orientations and surface terminations. However, processing of gyroid thin films introduces distortions experimentally, creating a mismatch between the structures created practically and those explored computationally. This work explores the impact of compression normal to the substrate (z-compression) with conserved volume in (110)-oriented plasmonic silver double gyroid thin films on CD using finite-difference time-domain (FDTD) simulations. As compression reaches fifteen percent and above, new features emerge including termination-dependent opposite-handed CD responses and, at larger compressions, shorter wavelength responses that span many surface terminations. The longest wavelength responses of the system red-shift with increasing compression. The top surface structure contributes strongly to the emerging opposite-handed features and red-shifting of wavelengths. However, the less surface termination dependent features arise from a mixture of contributions from the top surface and interior of the films. Interplay of these leads to CD-switching phenomena as a function of compression for certain terminations and wavelengths. When alternative methods are utilized to compress the system, such as compression with a Poisson’s ratio of 0.33 (comparable to polystyrene) or the generation of compressed equilibrium structures with non-affine strut changes via self-consistent field theory, similar optical responses persist. Overall, this study highlights the significant impact experimentally relevant distortions (especially compression and some non-affine structural shifts) can have on the CD response of block copolymer templated plasmonic double gyroid thin films, and provides mechanistic insight into the film interior versus surface contributions to the CD response during compression.Item Data for Combining photocontrolled-cationic and anionic-group transfer polymerizations using a universal mediator: enabling access to two- and three-Mechanism block copolymers(2024-08-15) Hosford, Brandon M; Ramos, William; Lamb, Jessica R; jrlamb@umn.edu; Lamb, Jessica R; Lamb Research GroupAn ongoing challenge in polymer chemistry is accessing diverse block copolymers from multiple polymerization mechanisms and monomer classes. One strategy to accomplish this goal without intermediate compatibilization steps is the use of universal mediators. Thiocarbonyl thio (TCT) functional groups are well-known mediators to combine radical with either cationic or anionic polymerization, but a sequential cationic-anionic universal mediator system has never been reported. Herein, we report a TCT universal mediator that can sequentially perform photocontrolled cationic polymerization and thioacyl anionic group transfer polymerization to access poly(ethyl vinyl ether)-block-poly(thiirane) polymers for the first time. Thermal analyses of these block copolymers provide evidence of microphase separation. The success of this system, along with the established compatibility of radical polymerization, enabled us to further chain extend the cationic-anionic diblock using radical polymerization of N-isopropylacrylamide. The resulting terpolymer represents the first example of a triblock made from three different monomer classes incorporated via three different mechanisms without any end-group modification steps. The development of this simple, sequential synthesis using a universal mediator approach opens up new possibilities by providing facile access to diverse block copolymers of vinyl ethers, thiiranes, and acrylamides.Item Data for Equilibrium Phase Behavior of Gyroid-Forming Diblock Polymer Thin Films(2024-08-08) Magruder, Benjamin; Ellison, Christopher; Dorfman, Kevin; dorfman@umn.edu; Dorfman, Kevin; Dorfman Research GroupThe dataset contains the results of thin-film self-consistent field theory calculations for the double-gyroid phase and other related phases in AB diblock polymers. All results used to construct the figures in the referenced manuscript are included in this dataset, along with many of the scripts used to perform the analysis in the manuscript. To reduce the size of the dataset, we opted to include only the first and last field file in each parameter sweep, though we kept the corresponding summary file at every state point in every sweep, and included all necessary input files to regenerate the data if desired. The PSCF software package (C++ version) was used to generate this dataset (https://github.com/dmorse/pscfpp).Item Data for Wavelength Dependence of Plasmon-Induced Vibrational Energy Transfer in Fluorophore–Plasmonic Systems(2024-08-01) Christenson, Gerrit N; Yu, Ziwei; Frontiera, Renee R; rrf@umn.edu; Frontiera, Renee R; Materials Research Science & Engineering CenterUnderstanding, predicting, and controlling plasmon–molecule energy transfer are important for improvements to plasmonic photocatalysis and photothermal therapies. Here, we use continuous wave surface-enhanced anti-Stokes and Stokes Raman spectroscopy to quantify the vibrational kinetic energy, equivalent to a molecular temperature under a Boltzmann approximation, of Raman-active vibrational modes of molecules at plasmonic interfaces. In previous work from our group, we observed an anomalous steady-state reduction in vibrational kinetic energies in benzenethiols absorbed onto the surface of gold nanoparticles. To further explore this effect, here, we quantify the wavelength dependence of vibrational energy in plasmon–fluorophore systems, where molecules can undergo electronic transitions with resonant excitation. We used three excitation wavelengths and three molecules with varying electronic resonance energies. We observe wavelength-dependent vibrational energy distributions, which we attribute to competing effects of on-resonance heating and off-resonance decrease in the population ratio. This work thus quantifies the resonance wavelength dependence of vibrational energy in plasmon molecular systems and helps to suggest future applications of tailored systems with controllable energy transfer pathways.Item Data for Chain and Structural Dynamics in Melts of Sphere-Forming Diblock Copolymers(2024-07-22) Chawla, Anshul; Bates, Frank S; Dorfman, Kevin D; Morse, David C; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research GroupProcessed simulation data appearing in the related manuscriptItem Supporting Data for Self-Assembly of Unusually Stable Thermotropic Network Phases by Cellobiose-Based Guerbet Glycolipids(2024-04-08) Das, Soumi; Zheng, Caini; Calabrese, Michelle A; Reineke, Theresa M; Siepmann, Ilja J; Mahanthappa, Mahesh K; Lodge, Timothy P; treineke@umn.edu; Reineke, Theresa M; University of MinnesotaThese files contain data along with associated output from instrumentation supporting all results reported in the referenced paper. Bicontinuous thermotropic liquid crystal (LC) materials, such as double gyroid (DG) phases, are highly promising for various applications due to their intricate 3D network structures. However, the lack of robust molecular design rules for shape-filling amphiphiles hinders their utility. To address this, we synthesized cellobiose-based glycolipids with Guerbet-type branched alkyl tails and examined their thermotropic LC self-assembly. Through techniques including differential scanning calorimetry (DSC), polarized optical microscopy (POM), and small-angle X-ray scattering (SAXS), we found that Guerbet cellobiosides have a strong propensity to form DG morphology across broad thermotropic phase ranges. The stability of these assemblies depends on the alkyl tail structure and anomeric configuration of the glycolipid in a previously unrecognized manner. Molecular simulations provide further insights, revealing molecular motifs crucial for network phase self-assembly, paving the way for future designs and applications of network LC materials.Item Supporting data for Crosslinked polyolefins through tandem ROMP/hydrogenation(2024-03-14) Hillmyer, Marc A; Sample, Caitlin S; Hoehn, Brenden D; hillmyer@umn.edu; Hillmyer, Marc A; Hillmyer Research GroupThese files contain primary data along with associated output from instrumentation supporting all results reported in Sample et al. "Crosslinked Polyolefins Through Tandem ROMP/Hydrogenation". Crosslinked polyolefins have important advantages over their thermoplastic analogues, particularly improved impact strength and abrasion resistance, as well as increased chemical and thermal stability; however, most strategies for their production involve post-polymerization crosslinking of polyolefin chains. Here, a tandem ring-opening metathesis polymerization (ROMP)/hydrogenation approach is presented. Cyclooctene (COE)-co-dicyclopentadiene (DCPD) networks are first synthesized using ROMP, after which the dispersed Ru metathesis catalyst is activated for hydrogenation through addition of hydrogen gas. The reaction temperature for hydrogenation must be sufficiently high to allow mobility within the system, as dictated by thermal transitions (i.e., glass and melting transitions) of the polymeric matrix. COE-rich materials exhibit branched-polyethylene-like crystallinity (25% crystallinity) and melting points (Tm = 107 °C), as well as excellent ductility (>750 % extension), while majority DCPD materials are glassy (Tg = 84 °C) and much stiffer (E = 710 MPa); all materials exhibit high tensile toughness. Importantly, hydrogenation of olefins in these crosslinked materials leads to notable improvements in oxidative stability, as saturated networks do not experience the same substantial degradation of mechanical performance as their unsaturated counterparts upon prolonged exposure to air at high temperature.Item Data for Boundary Frustration in Double-Gyroid Thin Films(2024-02-29) Magruder, Benjamin R; Morse, David C; Ellison, Christopher J; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Group, UMN CEMSWe have used self-consistent field theory to predict the morphology and preferred orientation of the double-gyroid phase in thin films of AB diblock polymers. A manuscript has been submitted containing this data, and is expected to appear shortly. The data were generated using the C++ version of the open-source software PSCF (https://pscf.cems.umn.edu/). All input and output files from PSCF used to generate the data in the paper are included in this dataset, as well as the code used to process the data and generate the figures.Item Data for Magnetization dynamics in synthetic antiferromagnets with perpendicular magnetic anisotropy(2023-11-09) Huang, Dingbin; Zhang, Delin; Kim, Yun; Wang, Jian-Ping; Wang, Xiaojia; wang4940@umn.edu; Wang, Xiaojia; Materials Research Science & Engineering CenterThis repository contains data along with associated output from instrumentation supporting all results reported in Huang, D.; Zhang, D.; Kim, Y; Wang, J.P.; and Wang X. Magnetization dynamics in synthetic antiferromagnets with perpendicular magnetic anisotropy. Phys. Rev. B., 2023, 107, 214438. The magnetization dynamics of the perpendicular synthetic antiferromagnets (p-SAFs) sample is detected by time-resolved magneto-optical Kerr effect (TR-MOKE), which is ultrafast-laser-based metrology utilizing a pump-probe configuration. In TR-MOKE, pump laser pulses interact with the sample, initiating magnetization dynamics in magnetic layers via inducing ultrafast thermal demagnetization. The laser-induced heating brings a rapid decrease to the magnetic anisotropy fields and interlayer exchange coupling (IEC), which changes equilibrium direction of magnetization in each layer and initiates the precession. The magnetization dynamics due to pump excitation is detected by a probe beam through MOKE. In our setup, the incident probe beam is normal to the sample surface (polar MOKE); therefore, the Kerr rotation angle (θ_K) of the reflected probe beam is proportional to the z component of the magnetization.Item Data for Crystal-Chemical Origins of the Ultrahigh Conductivity of Metallic Delafossites(2023-11-09) Zhang, Yi; Tutt, Fred; Evans, Guy N; Sharma, Prachi; Haugstad, Greg; Kaiser, Ben; Ramberger, Justin; Bayliff, Samuel; Tao, Yu; Manno, Mike; Garcia-Barriocanal, Javier; Chaturvedi, Vipul; Fernandes, Rafael M; Birol, Turan; Seyfried Jr, William E; Leighton, Chris; leighton@umn.edu; Leighton, Chris; Leighton Electronic and Magnetic Materials LabDespite their highly anisotropic complex-oxidic nature, certain delafossite compounds (e.g., PdCoO2, PtCoO2) are the most conductive oxides known, for reasons that remain poorly understood. Their room-temperature conductivity can exceed that of Au, while their low-temperature electronic mean-free-paths reach an astonishing 20 um. It is widely accepted that these materials must be ultrapure to achieve this, although the methods for their growth (which produce only small crystals) are not typically capable of such. Here, we first report a new approach to PdCoO2 crystal growth, using chemical vapor transport methods to achieve order-of-magnitude gains in size, the highest structural qualities yet reported, and record residual resistivity ratios (>440). Nevertheless, the first detailed mass spectrometry measurements on these materials reveal that they are not ultrapure, typically harboring 100s-of-parts-per-million impurity levels. Through quantitative crystal-chemical analyses, we resolve this apparent dichotomy, showing that the vast majority of impurities are forced to reside in the Co-O octahedral layers, leaving the conductive Pd sheets highly pure (~1 ppm impurity concentrations). These purities are shown to be in quantitative agreement with measured residual resistivities. We thus conclude that a previously unconsidered “sublattice purification” mechanism is essential to the ultrahigh low-temperature conductivity and mean-free-path of metallic delafossites. This dataset contains all digital data in the published paper of the same name.Item Supporting data for Temperature-dependent thermal conductivity of MBE-grown epitaxial SrSnO₃ films(2023-11-06) Zhang, Chi; Liu, Fengdeng; Guo, Silu; Zhang, Yingying; Xu, Xiaotian; Mkhoyan, Andre; Jalan, Bharat; Wang, Xiaojia; wang4940@umn.edu; Wang, Xiaojia; Materials Research Science & Engineering CenterThis work studies the temperature-dependent thermal properties of a single crystalline SSO thin film prepared with hybrid molecular beam epitaxy. By combining time-domain thermoreflectance and Debye–Callaway modeling, physical insight into thermal transport mechanisms is provided. At room temperature, the 350-nm SSO film has a thermal conductivity of 4.4 W m¯¹ K¯¹ , ∼60% lower than those of other perovskite oxides (SrTiO₃, BaSnO₃) with the same ABO₃ structural formula. This difference is attributed to the low zone-boundary frequency of SSO, resulting from its distorted orthorhombic structure with tilted octahedra. At high temperatures, the thermal conductivity of SSO decreases with temperature following a ∼T ¯⁰∙⁵⁴ dependence, weaker than the typical T¯¹ trend dominated by the Umklapp scattering. Corresponding author for STEM data is K. Andre Mkhoyan. Corresponding author for film growth and XRD data is Bharat Jalan. Corresponding author for TDTR data is Xiaojia Wang.Item Data for Gaming self-consistent field theory: Generative block polymer phase discovery(2023-10-18) Chen, Pengyu; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials ScienceThis dataset contains the input and output files for self-consistent field theory (SCFT) simulations and the training of generative adversarial networks (GANs) in the associated paper.