Open AccessFirst principles modeling of the structural, electronic, and vibrational properties of Ni40Pd40P20 bulk metallic glass
Author(s) -
Raymond AttaFynn,
D. A. Drabold,
Parthapratim Biswas
Publication year - 2019
Publication title -
journal of non-crystalline solids x
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.621
H-Index - 6
ISSN - 2590-1591
DOI - 10.1016/j.nocx.2018.100004
Subject(s) - ab initio , extended x ray absorption fine structure , materials science , prism , electronic structure , molecular physics , density functional theory , ab initio quantum chemistry methods , metal , molecular vibration , absorption spectroscopy , crystallography , computational chemistry , chemistry , molecule , optics , physics , organic chemistry , metallurgy
The structural, vibrational, and electronic properties of Ni40Pd40P20 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.
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