Newly Determined Crystal Structure and Optical Property of the Intermetallic NiAl and Ni<sub>3</sub>Al Alloys: A First-Principles Computer Simulated Investigation
Abstract:Using quantum mechanics plane-wave approach based on the density functional theory, the lattice constants of NixAl at different Ni concentrations (x=1, 3) are predicted. Optical properties such as dielectric function, energy loss function and reflectivity are also investigated. Results show that with the increase of Ni constituent, the location of the peak in loss function moves to the lower energy region, but the peak height increases. At 0eV, the reflectivity increases rapidly with the Ni concentration. The … Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.