Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

L Shafei, P Adhikari, S San, WY Ching - Crystals, 2023 - mdpi.com
Montmorillonite clay (MMT) has been widely used in engineering and environmental
applications as a landfill barrier and toxic waste repository due to its unique property as an …

Effect of the Addition of Re on the Microstructure and Phase Composition of Haynes 282: Ab Initio Modelling and Experimental Investigation of Additively …

A Wadowski, JS Wróbel, M Koralnik, R Sitek - Materials, 2023 - mdpi.com
Interactions in a multicomponent Ni-Cr-Mo-Al-Re model alloy were determined by ab initio
calculations in order to investigate the Re doping effect on Haynes 282 alloys. Simulation …

[图书][B] DFT Study of Electronic Structure and Mechanical Properties of Clay Minerals, and Using Large-Scale Supercell Modeling for Solvated Montmorillonite

L Shafei - 2024 - search.proquest.com
Clay mineral materials have attracted attention due to their many properties and
applications. The applications of clay minerals are closely linked to their structure and …