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First Principles Method for Complex Cement Structure and High Entropy Alloys
(2021)
). One part of this work is to investigate TiNbTaZrMo HEAs as a key model compare its properties with 12 bcc HEAs. In this study porosity models were also constructed to reduce the Young modulus for biomedical applications. The second part is to examine...
Ab Initio Study of Amorphous Zeolitic Imidazolate Framework (A-ZIF) and Pyrophosphate crystals
(2020)
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 ...