Photorealistic modelling of metals from first principles

Prandini, Gianluca;Rignanese, Gian-Marco;Marzari, Nicola
(2019) npj Computational Materials — Vol. 5, n° 1 (2019)

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  • Prandini, GianlucaTheory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
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  • Rignanese, Gian-Marcoorcid-logoUCLouvain
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  • Marzari, NicolaTheory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
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Abstract
The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive framework to obtain the reflectivity and colour of metals, and show that the trends in optical properties and the colours can be predicted by straightforward first-principles techniques based on standard approximations. We apply this to predict reflectivity and colour of several elemental metals and of different types of metallic compounds (intermetallics, solid solutions and heterogeneous alloys), considering mainly binary alloys based on noble metals. We validate the numerical approach through an extensive comparison with experimental data and the photorealistic rendering of known coloured metals.
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Prandini, G., Rignanese, G.-M., & Marzari, N. (2019). Photorealistic modelling of metals from first principles. npj Computational Materials, 5(1). https://doi.org/10.1038/s41524-019-0266-0 (Original work published 2019)