First Principles Modeling of the Structural, Electronic, and Vibrational Properties of Ni40Pd40P20 Bulk Metallic Glass
Document Type
Article
Publication Date
3-1-2019
Department
Physics and Astronomy
School
Mathematics and Natural Sciences
Abstract
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 PP 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.
Publication Title
Journal of Non-Crystalline Solids: X
Recommended Citation
Atta-Fynn, R.,
Drabold, D. A.,
Biswas, P.
(2019). First Principles Modeling of the Structural, Electronic, and Vibrational Properties of Ni40Pd40P20 Bulk Metallic Glass. Journal of Non-Crystalline Solids: X.
Available at: https://aquila.usm.edu/fac_pubs/15999