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Description:: Recent advances in high-performance computing have resulted in massive databases of materials properties calculated with techniques such as ab initio density functional theory. In fact, some of the largest of such databases have calculations of nearly all distinct, ordered, experimentally-reported compounds. This thesis discusses the application of data in one...
Keyword:: high-pressure, OQMD, complex networks, density functional theory, high-throughput, and materials discovery
Subject:: Materials Science and Computational physics
Creator:: Ishwar Hegde, Vinay
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/01/2021
Date Created:: 2019-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_780845 and http://dissertations.umi.com/northwestern:15403

Description:: Thermoelectric devices convert between temperature gradients and electricity, implying numerous applications, such as powering exploratory space vehicles, industrial waste-heat recovery, and solid- state refrigeration. Thermoelectric devices consist of doped p-type and n-type semiconductor legs, and the overall device efficiency depends on the transport properties of these semiconductor materials. High-performing thermoelectric...
Keyword:: band engineering, electronic structure, density functional theory, thermoelectrics, group theory, and tight-binding
Subject:: Materials Science
Creator:: Brod, Madison K
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 05/31/2023
Date Created:: 2023-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:16437 and etdadmin_upload_967109

Description:: Thermoelectric materials have attracted widespread attention in recent decades because of their ability to directly convert thermal energy into electrical energy. Given that waste heat is the primary source of lost energy in the world, the implications of developing better thermoelectric materials are both immediate and far-reaching. Admittedly, large progress...
Keyword:: phase diagram, thermoelectric, first-principles, density functional theory, thermodynamics, and energy
Subject:: Materials Science and Computational physics
Creator:: Hua, Xia
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/01/2021
Date Created:: 2020-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:15239 and etdadmin_upload_763275

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