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Analysis of Anharmonic EXAFS Spectra of Crystalline Nickel Using High-order Debye-Waller Factors

Received: 25 June 2020     Accepted: 14 July 2020     Published: 5 August 2020
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Abstract

The extended X-ray absorption fine structure (EXAFS) has been developed into a powerful technique and is widely applied to determine many structural parameters and dynamic properties of materials. The EXAFS technique is now the technique of choice in many materials science investigations, and the EXAFS data analysis is being performed in many laboratories spread around the world. In this work, the anharmonic EXAFS spectra of crystalline nickel (Ni) has been analyzed based on the quantum anharmonic correlated Einstein model. The anharmonic EXAFS oscillation presented in terms of the Debye-Waller factors using the cumulant expansion approach up to the fourth-order. This calculation model has been developed from the high-order anharmonic effective potential that described the contribution of their nearest-neighbor atoms to the pair interaction potential. The analytical expressions of the anharmonic EXAFS cumulants are not only explicit forms but also satisfy all of their fundamental properties in temperature dependence. The analysis of the anharmonic EXAFS spectra was performed by evaluating the contributions of the cumulants to the amplitude reduction and the phase shift of the anharmonic EXAFS oscillation. The numerical results for Ni were in good agreement with those obtained using the other theoretical methods and experiment at various temperatures, which are useful for analyzing the experimental EXAFS data of the metal crystals.

Published in Advances in Applied Sciences (Volume 5, Issue 3)
DOI 10.11648/j.aas.20200503.13
Page(s) 70-74
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2020. Published by Science Publishing Group

Keywords

EXAFS Analysis, Einstein Model, Quantum Statistical Theory, Crystalline Nickel

References
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Cite This Article
  • APA Style

    Tong Sy Tien, Le Viet Hoang, Nguyen Ngoc Thang, Bui Ba Manh, Nguyen Huu Hieu, et al. (2020). Analysis of Anharmonic EXAFS Spectra of Crystalline Nickel Using High-order Debye-Waller Factors. Advances in Applied Sciences, 5(3), 70-74. https://doi.org/10.11648/j.aas.20200503.13

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    ACS Style

    Tong Sy Tien; Le Viet Hoang; Nguyen Ngoc Thang; Bui Ba Manh; Nguyen Huu Hieu, et al. Analysis of Anharmonic EXAFS Spectra of Crystalline Nickel Using High-order Debye-Waller Factors. Adv. Appl. Sci. 2020, 5(3), 70-74. doi: 10.11648/j.aas.20200503.13

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    AMA Style

    Tong Sy Tien, Le Viet Hoang, Nguyen Ngoc Thang, Bui Ba Manh, Nguyen Huu Hieu, et al. Analysis of Anharmonic EXAFS Spectra of Crystalline Nickel Using High-order Debye-Waller Factors. Adv Appl Sci. 2020;5(3):70-74. doi: 10.11648/j.aas.20200503.13

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  • @article{10.11648/j.aas.20200503.13,
      author = {Tong Sy Tien and Le Viet Hoang and Nguyen Ngoc Thang and Bui Ba Manh and Nguyen Huu Hieu and Nguyen Thi Ngoc Anh and Duong Thanh Cong and Nguyen Hong Nhung and Nguyen Thi Thanh Nhan},
      title = {Analysis of Anharmonic EXAFS Spectra of Crystalline Nickel Using High-order Debye-Waller Factors},
      journal = {Advances in Applied Sciences},
      volume = {5},
      number = {3},
      pages = {70-74},
      doi = {10.11648/j.aas.20200503.13},
      url = {https://doi.org/10.11648/j.aas.20200503.13},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.aas.20200503.13},
      abstract = {The extended X-ray absorption fine structure (EXAFS) has been developed into a powerful technique and is widely applied to determine many structural parameters and dynamic properties of materials. The EXAFS technique is now the technique of choice in many materials science investigations, and the EXAFS data analysis is being performed in many laboratories spread around the world. In this work, the anharmonic EXAFS spectra of crystalline nickel (Ni) has been analyzed based on the quantum anharmonic correlated Einstein model. The anharmonic EXAFS oscillation presented in terms of the Debye-Waller factors using the cumulant expansion approach up to the fourth-order. This calculation model has been developed from the high-order anharmonic effective potential that described the contribution of their nearest-neighbor atoms to the pair interaction potential. The analytical expressions of the anharmonic EXAFS cumulants are not only explicit forms but also satisfy all of their fundamental properties in temperature dependence. The analysis of the anharmonic EXAFS spectra was performed by evaluating the contributions of the cumulants to the amplitude reduction and the phase shift of the anharmonic EXAFS oscillation. The numerical results for Ni were in good agreement with those obtained using the other theoretical methods and experiment at various temperatures, which are useful for analyzing the experimental EXAFS data of the metal crystals.},
     year = {2020}
    }
    

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  • TY  - JOUR
    T1  - Analysis of Anharmonic EXAFS Spectra of Crystalline Nickel Using High-order Debye-Waller Factors
    AU  - Tong Sy Tien
    AU  - Le Viet Hoang
    AU  - Nguyen Ngoc Thang
    AU  - Bui Ba Manh
    AU  - Nguyen Huu Hieu
    AU  - Nguyen Thi Ngoc Anh
    AU  - Duong Thanh Cong
    AU  - Nguyen Hong Nhung
    AU  - Nguyen Thi Thanh Nhan
    Y1  - 2020/08/05
    PY  - 2020
    N1  - https://doi.org/10.11648/j.aas.20200503.13
    DO  - 10.11648/j.aas.20200503.13
    T2  - Advances in Applied Sciences
    JF  - Advances in Applied Sciences
    JO  - Advances in Applied Sciences
    SP  - 70
    EP  - 74
    PB  - Science Publishing Group
    SN  - 2575-1514
    UR  - https://doi.org/10.11648/j.aas.20200503.13
    AB  - The extended X-ray absorption fine structure (EXAFS) has been developed into a powerful technique and is widely applied to determine many structural parameters and dynamic properties of materials. The EXAFS technique is now the technique of choice in many materials science investigations, and the EXAFS data analysis is being performed in many laboratories spread around the world. In this work, the anharmonic EXAFS spectra of crystalline nickel (Ni) has been analyzed based on the quantum anharmonic correlated Einstein model. The anharmonic EXAFS oscillation presented in terms of the Debye-Waller factors using the cumulant expansion approach up to the fourth-order. This calculation model has been developed from the high-order anharmonic effective potential that described the contribution of their nearest-neighbor atoms to the pair interaction potential. The analytical expressions of the anharmonic EXAFS cumulants are not only explicit forms but also satisfy all of their fundamental properties in temperature dependence. The analysis of the anharmonic EXAFS spectra was performed by evaluating the contributions of the cumulants to the amplitude reduction and the phase shift of the anharmonic EXAFS oscillation. The numerical results for Ni were in good agreement with those obtained using the other theoretical methods and experiment at various temperatures, which are useful for analyzing the experimental EXAFS data of the metal crystals.
    VL  - 5
    IS  - 3
    ER  - 

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Author Information
  • Institute of Research & Development, Duy Tan University, Danang, Vietnam

  • Department of Physics, Hanoi University of Science, Hanoi, Vietnam

  • Department 2, University of Fire, Hanoi, Vietnam

  • Department 2, University of Fire, Hanoi, Vietnam

  • Department 2, University of Fire, Hanoi, Vietnam

  • Department 2, University of Fire, Hanoi, Vietnam

  • Department 10, University of Fire, Hanoi, Vietnam

  • Department 10, University of Fire, Hanoi, Vietnam

  • Department 1, University of Fire, Hanoi, Vietnam

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