First principles modeling of the structural, electronic, and vibrational properties of Ni$_{40}$Pd$_{40}$P$_{20}$ bulk metallic glass

Raymond Atta-Fynn; David A. Drabold; Parthapratim Biswas

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arXiv · 1810.05366

First principles modeling of the structural, electronic, and vibrational properties of Ni$_{40}$Pd$_{40}$P$_{20}$ bulk metallic glass

Raymond Atta-Fynn·David A. Drabold·Parthapratim Biswas

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Abstract

The structural, vibrational, and electronic properties of Ni$_{40}$Pd$_{40}$P$_{20}$ bulk metallic glass have been studied using ${\it ab\,initio}$ molecular-dynamics simulations and total-energy optimization. Structural analyses of the resulting ${\it ab\,initio}$ models show the presence of few to no P-P bonds and two main building blocks, consisting of tricapped trigonal prism (TTP) and capped square anti-prism (CSAP) with P as the center of these blocks. The computed Pd and Ni K-edge spectra of extended x-ray absorption fine structure (EXAFS) are found to be in good agreement with experimental data. The configurational-average static structure factor and the generalized vibrational density of states are also observed to be in good agreement with experimental data.

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Raymond Atta-Fynn, David A. Drabold, Parthapratim Biswas. 2018-10-12. First principles modeling of the structural, electronic, and vibrational properties of Ni$_{40}$Pd$_{40}$P$_{20}$ bulk metallic glass. https://arxiv.org/abs/1810.05366

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