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Filtering by: Keyword density functional theory Resource type Dissertation Subject Computational physics

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First-Principles Study of Thermodynamics in Thermoelectric Materials

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
Data-Driven High-Throughput Materials Discovery and Knowledge Extraction

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

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