Search results

Title: First-principles study on the stability, electrochemical property, and degradation mechanism of ceramic electrode materials
Creator: Wei, Jialiang
Date: 2023
Description: First-principles studies demonstrate the capability to rapidly and accurately calculate desired properties in battery materials. This thesis...
Show moreFirst-principles studies demonstrate the capability to rapidly and accurately calculate desired properties in battery materials. This thesis focuses on the examination of layered NaCrO2 as a case study to assess the impact of various calculation methods. Additionally, a microscopic analysis is conducted to investigate the failure mode of NaCrO2. Lastly, a successful first-principles based high-throughput screening of electrode materials is performed to identify stable compounds that enable easy Li migration.The layered O3 NaCrO2 compound exhibits promising characteristics as a Na-ion cathode material, including good thermal stability and specific capacity. However, it suffers from poor rate capability. To address this limitation and develop high-rate Na-ion cathodes, we conducted a first-principles study that focused on the stability and Na diffusion in pure and doped NaCrO2. The study utilized various functionals, including those explicitly incorporating van der Waals (vdW) interactions. By including vdW interactions, we observed a significant reduction in interlayer distances within partially desodiated NaCrO2, which directly impacted the prediction of Na diffusion barriers. We established a linear relationship between interlayer distance and diffusion barrier using different functionals. Notably, the increased diffusion barriers were mainly due to the reduced interlayer distances predicted by the vdW-inclusive functionals, rather than the inclusion of vdW interactions in the transition state calculations. Other factors, such as the charge density change introduced by different dopants, also influenced the Na diffusion barriers. Metal doping (Al, Zn, Mn, and Co) at low concentrations in NaCrO2 had minor effects on its thermodynamic stability but significantly promoted Na diffusivity. Among the doped NaCrO2 compounds, Co-doped NaCrO2 exhibited the lowest Na diffusion barriers and emerged as a potential candidate for high-rate Na-ion cathode materials. This study highlights the significance of vdW interactions in layered transition metal oxides and provides strategies to enhance first-principles predictions for such structures.Then, TM migration usually occurs at highly charged states in layered Na transition metal oxide, leading to a deterioration in capacity and reversibility. Furthermore, the formation of hybrid phases, characterized by the intergrowth of octahedral and prismatic Na layers, is known to take place at highly charged states. These hybrid phases often exhibit greater stability compared to simple O3 or P3 stacking configurations. However, there is limited understanding regarding the mechanism and impact of TM migration in these hybrid phases. To address this gap, we conducted a comparative first-principles study to elucidate the connection between structural changes and Cr migration in layered O3 and hybrid-phased NaCrO2. We observed that the hybrid-phased NaCrO2 experienced more significant layer shrinkage than the O3 phase after Cr migration. Three factors were found to affect the Cr migration energy: the Na concentration, local 3D configuration, and 2D in-plane geometry. Low Na concentration and specific 3D configurations facilitated Cr migration. Furthermore, the Cr migration barriers in both O3 and hybrid-phased NaCrO2 were found to be positively correlated with Cr migration energy. Lastly, we surveyed the Cr migration of 17 doped O3 and hybrid-phased NaCrO2 compounds. A uniform distribution of Cr-O bond length usually indicated suppressed Cr migration. We identified optimal dopants for Cr migration suppression by considering both Cr and dopant migration energy. This comparative study on Cr migration in O3 and hybrid-phased NaCrO2 highlights the significant role of hybrid phases in the application of layered cathode materials.Moving from the calculations of single material system, we last conduct a first-principles high-throughput screening of multicomponent transition metal sulfides (TMS) as fast Li-ion intercalation compounds. We compared two representative TMS frameworks, pyrite and spinel, with regard to their selectivity in forming stable disordered TMS. To quantify the ability to form entropy stabilized disordered TMS, we examined the effects of cation permutation on the formation enthalpy range. Although low energy-above-hull (Ehull) is a preliminary requirement for the formation of stable TMS, a narrow formation enthalpy range can also lead to entropy stabilized TMS, as only a small amount of excess energy is required to stabilize the metastable configurations. Among the 70 pyrite and spinel frameworks studied, we selected 13 spinel compounds based on their low Ehull and narrow Ef range. Additionally, these spinel compounds exhibited greater stability compared to their pyrite counterparts. We found that early transition metal elements such as Ti and V were less favorable for the formation of pyrite TMS, while late TM elements, especially Cu, strongly destabilized spinel TMS. The spinel (CrMnCoNi)S2 TMS demonstrated the most promising characteristics with a narrow Ef range. Finally, we calculated and ranked the Li migration barriers in the 13 stable spinel TMS using a bond valence-based method, which allowed for quick screening of ion migration. High oxidation state TM elements, such as Mn4+ and Cr3+, located nearest to the Li migration path, increased the Li migration barrier. (CrMnCoNi)S2 exhibited the lowest Li migration barrier, positioning it as a promising entropy-stabilized spinel intercalation compound.
Show less

Title: Grand View Blvd...Los Angeles Jan 91
Creator: Gordon, Robert Philip
Date: 1991-01
Description: Watercolor painting of the intersection of an unknown street with Grand View Boulevard in Los Angeles, California.
Collection: Robert Philip Gordon papers, 1963-2010

Title: New Object
Creator: Zhang, He

Title: LOCAL VISCOELASTIC PROPERTIES OF SOFT ANISOTROPIC FIBROUS TISSUE
Creator: Gallo, Nicolas Remy
Date: 2020
Description: The current aging population, with more than 80 million "baby boomers", will present a steep medical challenge for our society in a...
Show moreThe current aging population, with more than 80 million "baby boomers", will present a steep medical challenge for our society in a foreseeable future. Half of the adults over 85 years old are predicted to be diagnosed with Alzheimer's disease by 2050. With healthcare cost reaching over 700 billion dollars in the United States, early detection of Alzheimer's disease (AD) and other co-existing neurodegenerative diseases is crucial to improve the recovery odds in patients and to decrease individual care cost. This work seeks to tackle this problem by proposing a novel computational framework toward improving the measurement of shear visco-elastic properties of brain white matter (WM), which vary with age. These measurements practically represent the effective (average) response of many cells and are typically obtained by using rheology or elastography. Although the former is direct, the latter requires the solution of an inverse problem based on a priori mechanical tissue model. The mechanical anisotropy of WM has previously not been fully explored although many inconsistencies have been reported in brain MRE experiments. To account for these inconsistencies a transversely isotropic constitutive model for the brain WM is proposed to interpret prior experiments involving 7 young and 4 older healthy men. By employing a novel inversion scheme, we report the local variation of the effective transverse and axial shear moduli in two well aligned WM structures (corpus callosum: CC; and cortical spinal tract: CST) for both the young and old cohort of healthy subjects part of the study. This work reports statistically significant changes in local regional variation of the transverse modulus across the CC for the young cohort. In the older cohort, the trend was similar yet not statistically significant. A novel candidate biomarker, the shear anisotropy metric, defined as the ratio of the transverse and axial shear moduli, found statistically significant local regional variation across the CC but not in the CST. Healthy aging was observed to decrease both transverse and axial in both CC and CST, although the variation was significant only for the CC. Finally, in an effort to understand the cause of effective transverse mechanical properties variation in WM with aging, the connection between effective and intrinsic contribution of WM cellular constituents is established. The intrinsic mechanical contributions of axons and glial matrix are separated by fitting the estimates of the effective shear moduli to a microscopic composite fiber model of myelinated axons embedded in the glial matrix. This work provides a method to establish a baseline for healthy brain mechanical properties thus promising to increase the specificity of MRE toward early diagnosis of neurodegenerative diseases. Additional oscillating disc rheology experiments with decellularized porcine myocardium, and the fabrication of a stable heterogeneous phantom matching the mechanical, diffusional and electrical properties of the WM provide foundational knowledge for due development and validation of MRE methodologies employed in other tissues.
Show less

Title: Aqua Hawk
Creator: Keller, Keith
Date: 1977
Description: Aqua Hawk documents the creation of a concrete canoe by Civil Engineering students at Illinois Institute of Technology for a race sponsored by...
Show moreAqua Hawk documents the creation of a concrete canoe by Civil Engineering students at Illinois Institute of Technology for a race sponsored by the American Concrete Institute. The film shows the different stages of the construction of the canoe, named the Aqua Hawk, and its eventual competition at a regional race held near Champaign, Illinois on April 24, 1976. Directed by Illinois Tech student Keith Keller, the film was narrated by Institute of Design instructor Charles Dee Sharp.
Show less
Collection: Office of Marketing and Communications films, 1958-1988

Title: Students building a snowman, Illinois Institute of Technology, Chicago, Illinois, 1980s
Creator: Lightfoot, Robert M., III
Date: 1980-1989
Description: Photograph of students building a snowman on present day Siegel Field, north of S.R. Crown Hall on the Illinois Tech campus. Date of...
Show morePhotograph of students building a snowman on present day Siegel Field, north of S.R. Crown Hall on the Illinois Tech campus. Date of photograph is unknown. Date range listed is approximate.
Show less
Collection: Office of Communications and Marketing photographs, 1905-1999

Title: Women's Hall (later Lewis Hall), Illinois Institute of Technology, Chicago, Illinois, ca. 1966
Date: 1965-1966
Description: Photograph of Lewis Hall, designed by Mittelbusher & Tourtelot and constructed in 1966. The building is located at 70 East 33rd Street, and...
Show morePhotograph of Lewis Hall, designed by Mittelbusher & Tourtelot and constructed in 1966. The building is located at 70 East 33rd Street, and was known at the time of its construction as Women's Hall. Date of photograph is unknown. Date range listed is approximate. Photographer unknown.
Show less
Collection: Office of Communications and Marketing photographs, 1905-1999

repository.iit

Search the repository

Pages

Pages

Enabled Filters

Refine Results

Type

Date

Academic status of creator

Department

Subject

Creator

Part of