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Description:: A fundamental materials science question is “why and how will this material form?” The experimental,computation, and time resources necessary to answer this question consume significant resources due to the predominantly trial-and-error based approaches common in materials research. This dissertation reintroduces a number of fundamental thermodynamics-based tools for the study of...
Keyword:: Density Functional Theory, Aqueous Synthesis, Driving Force, Thermodynamics, Pourbaix Diagram, and Speciation
Subject:: Physics, Chemistry, and Materials Science
Creator:: Walters, Lauren Nichole
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/16/2023
Date Created:: 2022-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:16360 and etdadmin_upload_946544

Description:: This thesis focuses on identifying structure-property-performance relationships in supported nanoparticle catalysts, where an active catalyst material is supported on a high surface area substrate. Identifying these relationships in supported nanoparticle catalysts can be quite challenging, as the complex structure of these catalysts results in numerous potential sources for changes to...
Keyword:: Surfaces, Catalysis, Nanoparticles, Interfaces, Density Functional Theory, and Electron Microscopy
Subject:: Materials Science and Chemical engineering
Creator:: Mansley, Zachary Ryan
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/02/2022
Date Created:: 2021-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:15855 and etdadmin_upload_862543

Description:: Advancements in the understanding and synthesis of transition metal compounds have allowed materials engineers to design functional materials with a range of properties, such as ferroelectricity, non-linear optical activity, colossal magnetoresistance, and superconductivity. Conventional routes to tune and design functional materials includes chemical cation substitution and heterostructuring of oxide thin...
Keyword:: Oxyfluoride, Materials Design, Functional Properties, and Density Functional Theory
Subject:: Materials Science
Creator:: Harada, Jaye Kimiko
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 06/28/2021
Date Created:: 2021-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_819002 and http://dissertations.umi.com/northwestern:15569

Description:: Technology has advanced rapidly, especially in the twenty-first century, influencing our day-to-day life on unprecedented levels. Most such advances in technology are closely linked to, and often driven by, the discovery and design of new materials. It follows that the discovery of new materials can not only improve existing technologies...
Keyword:: Materials Discovery, Density Functional Theory, Electrochemistry, Energy Materials, and Batteries
Subject:: Materials Science and Engineering
Creator:: Soo Kim
Owner:: Scholarly Digital Publishing
Date Uploaded:: 01/10/2019
Date Modified:: 01/10/2019
Date Created:: 2017-01-01
Resource Type:: Dissertation

Description:: The impacts of many important technologies are limited by the availability of better-performing materials. One factor limiting the ability of engineers to develop better materials is the speed at which they can search through possible formulations and processing schemes. Recently, machine learning algorithms have emerged as a possible route to...
Keyword:: Materials Science, Crystal Structure Solution, Metallic Glasses, Density Functional Theory, and Machine Learning
Subject:: Materials Science and Engineering
Creator:: Logan Timothy Ward
Owner:: Scholarly Digital Publishing
Date Uploaded:: 03/13/2018
Date Modified:: 03/13/2018
Date Created:: 2017-01-01
Resource Type:: Dissertation

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