Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors

Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors

Thermodynamic properties and anharmonic effects in X-ray absorption fine structure (XAFS) have been studied based on the anharmonic correlated Debye model Debye–Waller factors presented in terms of cumulant expansion. The derived analytical expressions of three first XAFS cumulants involve more info...

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Main Authors: Nguyen Ba Duc, Nguyen Van Hung, Ha Dang Khoa, Dinh Quoc Vuong, Tong Sy Tien
Format: Article
Language:English
Published: Hindawi Limited 2018-01-01
Series:Advances in Materials Science and Engineering
Online Access:http://dx.doi.org/10.1155/2018/3263170
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spelling doaj-84c7a43afcc84383ac2ed0a80c58ac5f2020-11-24T21:39:28ZengHindawi LimitedAdvances in Materials Science and Engineering1687-84341687-84422018-01-01201810.1155/2018/32631703263170Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller FactorsNguyen Ba Duc0Nguyen Van Hung1Ha Dang Khoa2Dinh Quoc Vuong3Tong Sy Tien4Department of Physics, Tan Trao University, Km 6, Trung Mon, Yen Son, Tuyen Quang, VietnamInstitute of Research and Development, Duy Tan University, 03 Quang Trung, Da Nang, VietnamSchool of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet, Hanoi, VietnamQuang Ninh Education & Training Department, Cam Pha School, Nguyen Van Cu, Ha Long, Quang Ninh, VietnamDepartment of Basic Sciences, University of Fire Fighting & Prevention, 243 Khuat Duy Tien, Thanh Xuan, Hanoi, VietnamThermodynamic properties and anharmonic effects in X-ray absorption fine structure (XAFS) have been studied based on the anharmonic correlated Debye model Debye–Waller factors presented in terms of cumulant expansion. The derived analytical expressions of three first XAFS cumulants involve more information on phonon-phonon interactions taken from integration over the first Brillouin zone. Many-body effects are taken into account in the present one-dimensional model based on the first shell near neighbor contributions to the vibrations between absorber and backscatterer atoms. Morse potential is assumed to describe single-pair atomic interaction included in the derived anharmonic interatomic effective potential. The present theory can be applied to any crystal structure including complex systems. Numerical results for Cu and Ni are found to be in good agreement with experiment and with those of the other theories.http://dx.doi.org/10.1155/2018/3263170
collection DOAJ
language English
format Article
sources DOAJ
author Nguyen Ba Duc
Nguyen Van Hung
Ha Dang Khoa
Dinh Quoc Vuong
Tong Sy Tien
spellingShingle Nguyen Ba Duc
Nguyen Van Hung
Ha Dang Khoa
Dinh Quoc Vuong
Tong Sy Tien
Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors
Advances in Materials Science and Engineering
author_facet Nguyen Ba Duc
Nguyen Van Hung
Ha Dang Khoa
Dinh Quoc Vuong
Tong Sy Tien
author_sort Nguyen Ba Duc
title Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors
title_short Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors
title_full Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors
title_fullStr Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors
title_full_unstemmed Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors
title_sort thermodynamic properties and anharmonic effects in xafs based on anharmonic correlated debye model debye–waller factors
publisher Hindawi Limited
series Advances in Materials Science and Engineering
issn 1687-8434
1687-8442
publishDate 2018-01-01
description Thermodynamic properties and anharmonic effects in X-ray absorption fine structure (XAFS) have been studied based on the anharmonic correlated Debye model Debye–Waller factors presented in terms of cumulant expansion. The derived analytical expressions of three first XAFS cumulants involve more information on phonon-phonon interactions taken from integration over the first Brillouin zone. Many-body effects are taken into account in the present one-dimensional model based on the first shell near neighbor contributions to the vibrations between absorber and backscatterer atoms. Morse potential is assumed to describe single-pair atomic interaction included in the derived anharmonic interatomic effective potential. The present theory can be applied to any crystal structure including complex systems. Numerical results for Cu and Ni are found to be in good agreement with experiment and with those of the other theories.
url http://dx.doi.org/10.1155/2018/3263170
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