Search
Now showing items 1-3 of 3
Hydrolysis and aqueous corrosion of silicate and aluminosilicate glasses via ab initio molecular dynamics simulation
(2021)
Hydrolysis and aqueous corrosion of glass is a complex and puzzling phenomenon. Although many endeavors have been made to investigate corrosion in glass, it is still an open question with many unanswered fundamental issues. ...
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 ...
Structure and Mechanical Properties of Cement and Intermetallic Compounds via ab-initio Simulations
(2015)
) and Mo₅B2Si₃ (T2 phase). It was found that thermal expansion anisotropy (TEA) of T1 phase is captured by this simulation. It was also found an AIMD method to reduce TEA of Mo₅Si₃ (T1 phase) by strategic alloying. With further research these methods may...