First principles modeling of the structural, electronic, and vibrational properties of Ni40Pd40P20 bulk metallic glass

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 a 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 averaged static structure factor and the generalized vibrational density of states are also observed to be in good agreement with experimental data.