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ANALYZING THE SHORT-RANGE ORDER OF METALLIC GLASS THROUGH X-RAY ABSORPTION FINE STRUCTURE (XAFS) SPECTROSCOPY

Zhang, Hanyu
http://rave.ohiolink.edu/etdc/view?acc_num=case1554911796709215

Abstract Details

2019, Master of Engineering, Case Western Reserve University, Materials Science and Engineering.
This project aims to see if using x-ray absorption fine structure (XAFS) spectroscopy as an experimental technique would be enough to decide on the validity of inter- atomic potentials used in molecular dynamics (MD) simulations. It was hypoth- esized that instead of resorting to a summation of volume fractions of clusters used by other metallic glass researchers, a method of directly extracting electron paths from the MD atom positions could be employed to fit the XAFS equation with the MD models to the experimentally captured XAFS spectra. To accomplish this task, the Ni45Co20Ta35 glass system was selected for MD simulations utilizing the Large-scale Atomic/Molecular Massively Parallel Simulator and experimental measurements of XAFS spectra were conducted at the Advanced Photon Source. The comparison was done with a XAFS software toolkit, Larch, and the code was first confirmed by simulating the structure of the elemental crystalline solids and predicting the XAFS spectra. The final result from fitting the MD model of the Ni45Co20Ta35 glass system to the XAFS data yielded a r-factor of around 0.1.
Jennifer Carter, Dr. (Committee Chair)
John Lewandowski, Dr. (Committee Member)
Matthew Willard, Dr. (Committee Member)
148 p.
Materials Science
XAFS; Metallic Glass; Molecular Dynamics

Recommended Citations

Citations

  • Zhang, H. (2019). ANALYZING THE SHORT-RANGE ORDER OF METALLIC GLASS THROUGH X-RAY ABSORPTION FINE STRUCTURE (XAFS) SPECTROSCOPY [Master's thesis, Case Western Reserve University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=case1554911796709215

    APA Style (7th edition)

  • Zhang, Hanyu. ANALYZING THE SHORT-RANGE ORDER OF METALLIC GLASS THROUGH X-RAY ABSORPTION FINE STRUCTURE (XAFS) SPECTROSCOPY. 2019. Case Western Reserve University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=case1554911796709215.

    MLA Style (8th edition)

  • Zhang, Hanyu. "ANALYZING THE SHORT-RANGE ORDER OF METALLIC GLASS THROUGH X-RAY ABSORPTION FINE STRUCTURE (XAFS) SPECTROSCOPY." Master's thesis, Case Western Reserve University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=case1554911796709215

    Chicago Manual of Style (17th edition)

case1554911796709215
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© 2019, some rights reserved.Creative Commons License ANALYZING THE SHORT-RANGE ORDER OF METALLIC GLASS THROUGH X-RAY ABSORPTION FINE STRUCTURE (XAFS) SPECTROSCOPY by Hanyu Zhang is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Unported License. Based on a work at etd.ohiolink.edu.
This open access ETD is published by Case Western Reserve University School of Graduate Studies and OhioLINK.