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

paper

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

arXiv:1810.05366

Abstract

The structural, vibrational, and electronic properties of Ni $_{40}$ Pd $_{40}$ P $_{20}$ bulk metallic glass have been studied using $ab initio$ molecular-dynamics simulations and total-energy optimization. Structural analyses of the resulting $ab initio$ 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.

arXiv comment9 pages, 11 figures

First principles modeling of the structural, electronic, and vibrational properties of Ni40​Pd40​P20​ bulk metallic glass

Abstract

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