Calculation of Parameter of the Ashcroft Model Potential for Hexagonal Closed Pack (hcp) Crystals

Ghorai, A.

doi:10.12693/aphyspola.134.549

Cited by 5 publications

(2 citation statements)

References 8 publications

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“…In recent years, many metals of hexagonal close-packed (h.c.p.) structure have been widely used to make advanced materials in science and technology, such as beryllium (Be), cobalt (Co), cadmium (Cd), magnesium (Mg), ruthenium (Ru), zinc (Zn), zirconium (Zr), titanium (Ti) and yttrium (Y) crystals (Vé rité et al, 2007;Conné table et al, 2011;Podolskaya & Krivtsov, 2012;Ghorai, 2018). These h.c.p.…”

Section: Introductionmentioning

confidence: 99%

Effect of the non-ideal axial ratio c/a on anharmonic EXAFS oscillation of h.c.p. crystals

Tien¹

2021

J Synchrotron Radiat

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The temperature and wavenumber dependence of the extended X-ray absorption fine-structure (EXAFS) oscillation of hexagonal close-packed (h.c.p.) crystals have been calculated and analyzed under the effect of the non-ideal axial ratio c/a. The anharmonic EXAFS oscillation is presented in terms of the Debye–Waller factor using the cumulant expansion approach up to the fourth order. An effective calculation model is expanded and developed from the many-body perturbation approach and correlated Debye model using the anharmonic effective potential. This potential, depending on the non-ideal axial ratio c/a, is obtained from the first-shell near-neighbor contribution approach. A suitable analysis procedure is performed by evaluating the influence of EXAFS cumulants on the phase shift and amplitude reduction of the anharmonic EXAFS oscillation. The numerical results for crystalline zinc are found to be in good agreement with those obtained from experiments and other theoretical methods at various temperatures. The obtained results show that the present theoretical model is essential and effective in improving the accuracy for analyzing the experimental data of anharmonic EXAFS signals of h.c.p. crystals with a non-ideal axial ratio c/a.

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Section: Introductionmentioning

confidence: 99%

Effect of the non-ideal axial ratio c/a on anharmonic EXAFS oscillation of h.c.p. crystals

Tien¹

2021

J Synchrotron Radiat

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“…In recent years, many metals of HCP structure with non-ideal axial ratio c/a are widely used to make advanced materials in science and technology, such as beryllium (Be), cobalt (Co), cadmium (Cd), magnesium (Mg), ruthenium (Ru), zinc (Zn), zirconium (Zr), titanium (Ti), and yttri (Y) crystals. [56][57][58][59][60] The anharmonic EXAFS cumulants of HCP crystals were also obtained using the GACE model, 41,43) CACE model, 45) and experimental EXAFS data 43,45) by Hung et al (2008Hung et al ( , 2014 These HCP crystals are lower symmetry and isotropy than other cubic crystals such as FCC crystals, BCC crystals, and diamond (DIA) crystals. 56,58,59) However, the calculations of the previous works are only approximated as the undistorted HCP crystals using an ideal axial ratio c/a » 8 3 .…”

Section: Introductionmentioning

confidence: 99%

Investigation of the anharmonic EXAFS oscillation of distorted HCP crystals based on extending quantum anharmonic correlated Einstein model

Tien¹

2021

Jpn. J. Appl. Phys.

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In this work, we have expanded and developed an efficient model to calculate and analyze the extended X-ray absorption fine structure (EXAFS) oscillation of distorted hexagonal close-packed (HCP) crystals with non-ideal axial ratio c/a in the wavenumber and temperature dependencies. The analysis procedure is performed by evaluating the influence of EXAFS cumulants on the amplitude reduction and phase shift of the anharmonic EXAFS oscillation that is described in terms of the Debye–Waller factor using the cumulant expansion approach. The calculation model of the anharmonic EXAFS cumulants is expanded and developed from the correlated Einstein model using the anharmonic effective potential and the first-order perturbation. The numerical results for crystalline zinc agree well with those obtained from other theoretical methods and experiments at various temperatures. The obtained results show that the present theoretical model is necessary to analyze experimental EXAFS signals of distorted HCP crystals under the effect of non-ideal axial ratio c/a.

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Investigation of vacancy formation energy and binding energy in fcc crystals by pseudopotential technique

Ghorai¹,

Ghorai²

2022

Physica B: Condensed Matter

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Calculation of Parameter of the Ashcroft Model Potential for Hexagonal Closed Pack (hcp) Crystals

Cited by 5 publications

References 8 publications

Effect of the non-ideal axial ratio c/a on anharmonic EXAFS oscillation of h.c.p. crystals

Effect of the non-ideal axial ratio c/a on anharmonic EXAFS oscillation of h.c.p. crystals

Investigation of the anharmonic EXAFS oscillation of distorted HCP crystals based on extending quantum anharmonic correlated Einstein model

Investigation of vacancy formation energy and binding energy in fcc crystals by pseudopotential technique

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