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First Principles Method for Complex Cement Structure and High Entropy Alloys
The ultimate objective of this dissertation contains two different areas of materials – secondary of Portland cement structure and high entropy alloys (HEAs). Similar concept of the computational method was applied to ...
Ab Initio Study of Amorphous Zeolitic Imidazolate Framework (A-ZIF) and Pyrophosphate crystals
Zeolitic imidazolate frameworks (ZIFs) are a rapidly emerging class of versatile porous material with many potential applications. Here, we report the construction of an amorphous ZIF (a-ZIF) model from a near-perfect ...
First-Principles Study of The Electronic Structure, Bonding, Optical, Mechanical, and Thermoelectric Properties of Bulk Chalcogenide Crystals
comprehensive study of many physical properties for large number of chalcogenide crystals. This work is mainly divided into two main parts: chapter 3 and chapter 4. In the first part of this work (chapter 3), we present a detailed study using first...