利用第一性原理对Au-Pd合金颜色的计算

Calculation of the color of Au-Pd alloys with first-principles

利用第一性原理计算了Au-Pd合金的颜色。构建了不同配比Au-Pd的晶体结构模型,采用BFGS算法对模型进行了结构优化。使用Materials Studio软件的CASTEP模块,计算了模型的反射率。利用CIELab色度空间参数,表征了Au-Pd合金的色度学参数L*、a*、b*、C*和h*。利用多项式对不同配比Au-Pd合金的色度参数进行了拟合计算。

The colors of the Au-Pd alloys were calculated with the first-principles.The crystal lattice models of the Au-Pd alloys with different compositions were established and optimized with BFGS algorithm.The refractive indices of the models were calculated with the CASTEP module of the Materials Studio.The color of the calculated Au-Pd alloys were revealed with the chromaticity indices L＊,a＊,b＊,C＊ and h＊ of the CIELab color space and the chromaticity indices were fitted with multinomials.