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First Principles Method for Complex Cement Structure and High Entropy Alloys
(2021)
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
(2020)
-wise compression and expansion with strains between -0.389 and +0.376. An insulator-to-metal transition is observed at 51 GPa leading to a multicomponent light amorphous alloy of only 3.68 g/(cm)³. A high-density amorphous-to-amorphous phase transition is observed...