An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals

Nguyen Thi Ngoc Anh; Nguyen Ngoc Thang; Dang Van Trong

doi:doi:10.11648/j.aas.20220702.11

| Peer-Reviewed

An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals

Nguyen Thi Ngoc Anh, Nguyen Ngoc Thang, Dang Van Trong

Published in Advances in Applied Sciences (Volume 7, Issue 2)

Received: 25 May 2022 Accepted: 9 June 2022 Published: 20 June 2022

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

Abstract

The X-ray absorption fine structure (XAFS) is often used effectively to determine many structural parameters and dynamic properties of materials, so calculating the temperature-dependent XAFS Debye-Waller (DW) factor of metal crystals will be a necessary addition to the advanced material technique. In this work, the thermodynamic parameters are derived from the influence of the absorbing and backscattering atoms of all their nearest neighbors in the crystal lattice with thermal vibrations. The anharmonic XAFS DW factor of metal crystals has been obtained in explicit forms using the anharmonic correlated Debye (ACD) model. This calculation model is developed from the correlated Debye model using the anharmonic-effective potential and many-body perturbation approach. The numerical results for the crystalline cadmium are in good agreement with those obtained by the other theoretical model and experimental data at several temperatures. The analytical results show that the ACD model is useful and efficient in calculating the anharmonic XAFS DW factor of metal crystals. This model can be applied to calculate the anharmonic XAFS DW factor for other metals from above absolute zero temperature to just before the melting point.

Published in	Advances in Applied Sciences (Volume 7, Issue 2)
DOI	10.11648/j.aas.20220702.11
Page(s)	21-26
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), 2024. Published by Science Publishing Group

Keywords

Anharmonic XAFS Debye-Waller Factor, Metal Crystals, Anharmonic Correlated Debye Model

References

[1]	P. Fornasini, R. Grisenti, M. Dapiaggi, G. Agostini, and T. Miyanaga, Journal of Chemical Physics 147, 044503 (2017).
[2]	F. D. Vila, J. W. Spencer, J. J. Kas, J. J. Rehr, and F. Bridges, Frontiers in Chemistry 6, 356 (2018).
[3]	T. Yokoyama and S. Chaveanghong, Physical Review Materials 3, 033607 (2019).
[4]	J. J. Rehr, F. D. Vila, J. J. Kas, N. Y. Hirshberg, K. Kowalski, and B. Peng, Journal of Chemical Physics 152, 174113 (2020).
[5]	E. A. Stern, B. A. Bunker, and S. M. Heald, Physical Review B 21, 5521 (1980).
[6]	P. A. Lee, P. H. Citrin, P. Eisenberger, and B. M. Kincaid, Reviews of Modern Physics 53, 769 (1981).
[7]	P. Eisenberger and G. S. Brown, Solid State Communications 29, 481 (1979).
[8]	G. Bunker, Instruments and Methods in Physics Research 207, 437 (1983).
[9]	L. Tröger, T. Yokoyama, D. Arvanitis, T. Lederer, M. Tischer, and K. Baberschke, Physical Review B 49, 888 (1994).
[10]	J. M. Tranquada and R. Ingalls, Physical Review B 28, 3520 (1983).
[11]	J. J. Rehr and R. C. Albers, Reviews of Modern Physics, 72, 621 (2000).
[12]	Nguyen Ba Duc, Vu Quang Tho, Tong Sy Tien, Doan Quoc Khoa, and Ho Khac Hieu, Radiation Physics and Chemistry 149, 61 (2018).
[13]	F. W. Lytle, D. E. Sayers, and E. A. Stern, Physical Review B 11, 4825 (1975).
[14]	R. B. Greegor and F. W. Lytle, Physical Review B 20, 4902 (1979).
[15]	G. Laplanche, P. Gadaud, O. Horst, F. Otto, G. Eggeler, and E. P. George, Journal of Alloys and Compounds 623, 348 (2015).
[16]	A. M. Kadim, Applications of Cadmium Telluride (CdTe) in Nanotechnology, IntechOpen, London, 2019.
[17]	M. Hou, L. Li, and M. Zhuang, IOP Conference Series: Earth and Environmental Science 227, 052046 (2019).
[18]	N. E. Galushkin, N. N. Yazvinskaya, and D. N. Galushkin, Journal of Energy Storage 39, 102597 (2021).
[19]	N. V. Hung, L. H. Hung, T. S. Tien, and R. R. Frahm, International Journal of Modern Physics B 22, 5155 (2008).
[20]	N. V. Hung, T. S. Tien, N. B. Duc, and D. Q. Vuong, Modern Physics Letters B 28, 1450174 (2014).
[21]	N. V. Hung, N. B. Trung, and B. Kirchner, Physica B: Condensed Matter 405, 2519 (2010).
[22]	T. S. Tien, Journal of Synchrotron Radiation 28, 1544 (2021).
[23]	N. V. Hung, T. T. Hue, H. D. Khoa, and D. Q. Vuong, Physica B: Condensed Matter 503, 174 (2016).
[24]	T. S. Tien, European Physical Journal Plus 136, 539 (2021).
[25]	T. Yokoyama, K. Kobayashi, T. Ohta, and A. Ugawa, Physical Review B 53, 6111 (1996).
[26]	T. Fujikawa and T. Miyanaga, Journal of the Physical Society of Japan 62, 4108 (1993).
[27]	E. D. Crozier, J. J. Rehr, and R. Ingalls, X-ray Absorption: Principles, Applications, Techniques of EXAFS, SEXAFS and XANES, edited by D. C. Koningsberger and R. Prins, Wiley, New York, 1988, Chap. 9.
[28]	N. V. Hung, C. S. Thang, N. B. Duc, D. Q. Vuong, and T. S. Tien, Physica B: Condensed Matter 521, 198 (2017).
[29]	N. V. Hung and J. J. Rehr, Physical Review B 56, 43 (1997).
[30]	T. S. Tien, Journal of Physics D: Applied Physics 53, 315303, (2020).
[31]	P. M. Morse, Physical Review 34, 57 (1929).
[32]	L. A. Girifalco and V. G. Weizer, Physical Review 114, 687 (1959).
[33]	G. Beni and P. M. Platzman, Physical Review B 14, 1514 (1976).
[34]	G. D. Mahan, Many-Particle Physics, 2nd edition, Plenum, New York, 1990.
[35]	G. Buxbaum and G. Pfaff, Industrial Inorganic Pigments, 3rd edition, Wiley-VCH, New York, 2005.
[36]	P. Enghag, Encyclopedia of the elements: Technical data, history, processing, applications, Wiley-VCH, Weinheim, 2004.

Cite This Article

Plain Text BibTeX RIS

APA Style

Nguyen Thi Ngoc Anh, Nguyen Ngoc Thang, Dang Van Trong. (2022). An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals. Advances in Applied Sciences, 7(2), 21-26. https://doi.org/10.11648/j.aas.20220702.11

Copy | Download

ACS Style

Nguyen Thi Ngoc Anh; Nguyen Ngoc Thang; Dang Van Trong. An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals. Adv. Appl. Sci. 2022, 7(2), 21-26. doi: 10.11648/j.aas.20220702.11

Copy | Download

AMA Style

Nguyen Thi Ngoc Anh, Nguyen Ngoc Thang, Dang Van Trong. An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals. Adv Appl Sci. 2022;7(2):21-26. doi: 10.11648/j.aas.20220702.11

Copy | Download

@article{10.11648/j.aas.20220702.11,
  author = {Nguyen Thi Ngoc Anh and Nguyen Ngoc Thang and Dang Van Trong},
  title = {An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals},
  journal = {Advances in Applied Sciences},
  volume = {7},
  number = {2},
  pages = {21-26},
  doi = {10.11648/j.aas.20220702.11},
  url = {https://doi.org/10.11648/j.aas.20220702.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.aas.20220702.11},
  abstract = {The X-ray absorption fine structure (XAFS) is often used effectively to determine many structural parameters and dynamic properties of materials, so calculating the temperature-dependent XAFS Debye-Waller (DW) factor of metal crystals will be a necessary addition to the advanced material technique. In this work, the thermodynamic parameters are derived from the influence of the absorbing and backscattering atoms of all their nearest neighbors in the crystal lattice with thermal vibrations. The anharmonic XAFS DW factor of metal crystals has been obtained in explicit forms using the anharmonic correlated Debye (ACD) model. This calculation model is developed from the correlated Debye model using the anharmonic-effective potential and many-body perturbation approach. The numerical results for the crystalline cadmium are in good agreement with those obtained by the other theoretical model and experimental data at several temperatures. The analytical results show that the ACD model is useful and efficient in calculating the anharmonic XAFS DW factor of metal crystals. This model can be applied to calculate the anharmonic XAFS DW factor for other metals from above absolute zero temperature to just before the melting point.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals
AU  - Nguyen Thi Ngoc Anh
AU  - Nguyen Ngoc Thang
AU  - Dang Van Trong
Y1  - 2022/06/20
PY  - 2022
N1  - https://doi.org/10.11648/j.aas.20220702.11
DO  - 10.11648/j.aas.20220702.11
T2  - Advances in Applied Sciences
JF  - Advances in Applied Sciences
JO  - Advances in Applied Sciences
SP  - 21
EP  - 26
PB  - Science Publishing Group
SN  - 2575-1514
UR  - https://doi.org/10.11648/j.aas.20220702.11
AB  - The X-ray absorption fine structure (XAFS) is often used effectively to determine many structural parameters and dynamic properties of materials, so calculating the temperature-dependent XAFS Debye-Waller (DW) factor of metal crystals will be a necessary addition to the advanced material technique. In this work, the thermodynamic parameters are derived from the influence of the absorbing and backscattering atoms of all their nearest neighbors in the crystal lattice with thermal vibrations. The anharmonic XAFS DW factor of metal crystals has been obtained in explicit forms using the anharmonic correlated Debye (ACD) model. This calculation model is developed from the correlated Debye model using the anharmonic-effective potential and many-body perturbation approach. The numerical results for the crystalline cadmium are in good agreement with those obtained by the other theoretical model and experimental data at several temperatures. The analytical results show that the ACD model is useful and efficient in calculating the anharmonic XAFS DW factor of metal crystals. This model can be applied to calculate the anharmonic XAFS DW factor for other metals from above absolute zero temperature to just before the melting point.
VL  - 7
IS  - 2
ER  -

Copy | Download

Author Information

Nguyen Thi Ngoc Anh

Faculty of Fundamental Sciences and Foreign Languages, University of Fire Prevention and Fighting, Hanoi, Vietnam
Nguyen Ngoc Thang

Faculty of Fundamental Sciences and Foreign Languages, University of Fire Prevention and Fighting, Hanoi, Vietnam
Dang Van Trong

Faculty of Fundamental Sciences and Foreign Languages, University of Fire Prevention and Fighting, Hanoi, Vietnam

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

Nguyen Thi Ngoc Anh, Nguyen Ngoc Thang, Dang Van Trong. (2022). An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals. Advances in Applied Sciences, 7(2), 21-26. https://doi.org/10.11648/j.aas.20220702.11

Copy | Download

ACS Style

Nguyen Thi Ngoc Anh; Nguyen Ngoc Thang; Dang Van Trong. An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals. Adv. Appl. Sci. 2022, 7(2), 21-26. doi: 10.11648/j.aas.20220702.11

Copy | Download

AMA Style

Nguyen Thi Ngoc Anh, Nguyen Ngoc Thang, Dang Van Trong. An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals. Adv Appl Sci. 2022;7(2):21-26. doi: 10.11648/j.aas.20220702.11

Copy | Download

@article{10.11648/j.aas.20220702.11,
  author = {Nguyen Thi Ngoc Anh and Nguyen Ngoc Thang and Dang Van Trong},
  title = {An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals},
  journal = {Advances in Applied Sciences},
  volume = {7},
  number = {2},
  pages = {21-26},
  doi = {10.11648/j.aas.20220702.11},
  url = {https://doi.org/10.11648/j.aas.20220702.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.aas.20220702.11},
  abstract = {The X-ray absorption fine structure (XAFS) is often used effectively to determine many structural parameters and dynamic properties of materials, so calculating the temperature-dependent XAFS Debye-Waller (DW) factor of metal crystals will be a necessary addition to the advanced material technique. In this work, the thermodynamic parameters are derived from the influence of the absorbing and backscattering atoms of all their nearest neighbors in the crystal lattice with thermal vibrations. The anharmonic XAFS DW factor of metal crystals has been obtained in explicit forms using the anharmonic correlated Debye (ACD) model. This calculation model is developed from the correlated Debye model using the anharmonic-effective potential and many-body perturbation approach. The numerical results for the crystalline cadmium are in good agreement with those obtained by the other theoretical model and experimental data at several temperatures. The analytical results show that the ACD model is useful and efficient in calculating the anharmonic XAFS DW factor of metal crystals. This model can be applied to calculate the anharmonic XAFS DW factor for other metals from above absolute zero temperature to just before the melting point.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - An Efficient Model in Calculating Anharmonic XAFS Debye-Waller Factor of Metal Crystals
AU  - Nguyen Thi Ngoc Anh
AU  - Nguyen Ngoc Thang
AU  - Dang Van Trong
Y1  - 2022/06/20
PY  - 2022
N1  - https://doi.org/10.11648/j.aas.20220702.11
DO  - 10.11648/j.aas.20220702.11
T2  - Advances in Applied Sciences
JF  - Advances in Applied Sciences
JO  - Advances in Applied Sciences
SP  - 21
EP  - 26
PB  - Science Publishing Group
SN  - 2575-1514
UR  - https://doi.org/10.11648/j.aas.20220702.11
AB  - The X-ray absorption fine structure (XAFS) is often used effectively to determine many structural parameters and dynamic properties of materials, so calculating the temperature-dependent XAFS Debye-Waller (DW) factor of metal crystals will be a necessary addition to the advanced material technique. In this work, the thermodynamic parameters are derived from the influence of the absorbing and backscattering atoms of all their nearest neighbors in the crystal lattice with thermal vibrations. The anharmonic XAFS DW factor of metal crystals has been obtained in explicit forms using the anharmonic correlated Debye (ACD) model. This calculation model is developed from the correlated Debye model using the anharmonic-effective potential and many-body perturbation approach. The numerical results for the crystalline cadmium are in good agreement with those obtained by the other theoretical model and experimental data at several temperatures. The analytical results show that the ACD model is useful and efficient in calculating the anharmonic XAFS DW factor of metal crystals. This model can be applied to calculate the anharmonic XAFS DW factor for other metals from above absolute zero temperature to just before the melting point.
VL  - 7
IS  - 2
ER  -

Copy | Download