Newly Determined Crystal Structure and Optical Property of the Intermetallic NiAl and Ni₃Al Alloys: A First-Principles Computer Simulated Investigation

Abstract:

Using quantum mechanics plane-wave approach based on the density functional theory, the lattice constants of Ni_xAl 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 reflectivity of NiAl and Ni₃Al are pronounced in the UV region (not in the visible light region). The dielectric properties, namely the real and imaginary parts of the dielectric function, changed significantly with Ni constituent.

• Periodical: Advanced Materials Research (Volumes 989-994)
• Pages: 220-223
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.989-994.220
• Online since: July 2014
• Authors: Chao Xu, Dong Chen*
• Keywords: Computer Simulation, Dielectric Function, Lattice Constant, Reflectivity

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