Browsing Materials Research Centre (MRC) by Subject "Density functional theory"
Now showing items 1-2 of 2
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Machine learning and density functional theory assisted insights into the mechanical and oxidation properties of nickel-based superalloys
Due to global warming and increasing fuel costs, there is a constant thrust toward increasing fuel efficiency and reducing the emissions of gas-turbine engines, which are made out of superalloys. New superalloy materials, ... -
Mechanistic Insights into the Chemical and Electronic Doping for Advanced Optoelectronic, Catalytic, and Quantum Applications
Doping via the incorporation of ionizable entities within solid-state materials represents a promising strategy for the generation of mobile or localized charge carriers. Conventionally, doping has been perceived as an ...