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Computational Modeling of a-SiO₂ Nanoparticles and their Electronic Structure Calculation
(2015-08-12)
The spherical amorphous silica (a-SiO₂) nanoparticles (NPs) are constructed from a
previous continuous random network (CRN) model of a-SiO₂ with the periodic boundary.
The models of radii 12 Å, 15 Å, 18 Å, 20 Å, 22 Å, ...
Electronic, Optical, Structural, and Elastic Properties of MAX Phases and (Cr2Hf)2Al3C3
(2014-09-30)
The term “MAX phase” refers to a very interesting and important class of
layered ternary transition-metal carbides and nitrides with a novel combination of both
metal- and ceramic-like properties that have made these ...
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. ...
Structure and Mechanical Properties of Cement and Intermetallic Compounds via ab-initio Simulations
(2015)
Calcium silicate hydrates comprise a class of minerals formed synthetically during Portland cement hydration or naturally through various geological processes. The importance of these minerals is immense since they are the ...