Generation of thermal neutron scattering cross sections of MgF2 using Ab initio lattice dyanmics calculations

Iyad I. Al-Qasir; Abdallah H. Qteish

Generation of thermal neutron scattering cross sections of MgF₂ using Ab initio lattice dyanmics calculations

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Scopus citations

Abstract

MgF₂ is a potential candidate as a neutron filter, and an ENDF library for this material is lacking. Accurate determination of the thermal neutron scattering cross sections requires a detailed knowledge of the lattice dynamics of the scattering medium. In this work, the lattice dynamics of MgF₂ is studied using first-principles calculations within the frame work of density functional perturbation theory. Excellent agreement has been reached between the calculated and measured phonon dispersion relations. The calculated phonon density of states has a Debye behavior at low energy, and the corresponding Debye temperature (θ_D) of 616 K is in excellent agreement with experimental value of 610 K. The calculated neutron scattering cross sections and heat capacity, based on the obtained phonon density of states, are in very good agreement with the corresponding experimental data. MgF₂ filter efficiency is investigated and discussed as a function of neutron incident energy at different temperatures.

Original language	English
Title of host publication	Physics of Reactors 2016, PHYSOR 2016
Subtitle of host publication	Unifying Theory and Experiments in the 21st Century
Publisher	American Nuclear Society
Pages	270-280
Number of pages	11
ISBN (Electronic)	9781510825734
State	Published - 2016
Externally published	Yes
Event	Physics of Reactors 2016: Unifying Theory and Experiments in the 21st Century, PHYSOR 2016 - Sun Valley, United States Duration: May 1 2016 → May 5 2016

Publication series

Name	Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century
Volume	1

Conference

Conference	Physics of Reactors 2016: Unifying Theory and Experiments in the 21st Century, PHYSOR 2016
Country/Territory	United States
City	Sun Valley
Period	05/1/16 → 05/5/16

Keywords

Ab initio
Cross sections
Filter efficiency
MgF
Phonons
Thermal neutron

Cite this

Al-Qasir, I. I., & Qteish, A. H. (2016). Generation of thermal neutron scattering cross sections of MgF₂ using Ab initio lattice dyanmics calculations. In Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century (pp. 270-280). (Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century; Vol. 1). American Nuclear Society.

Al-Qasir, Iyad I. ; Qteish, Abdallah H. / Generation of thermal neutron scattering cross sections of MgF₂ using Ab initio lattice dyanmics calculations. Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century. American Nuclear Society, 2016. pp. 270-280 (Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century).

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title = "Generation of thermal neutron scattering cross sections of MgF2 using Ab initio lattice dyanmics calculations",

abstract = "MgF2 is a potential candidate as a neutron filter, and an ENDF library for this material is lacking. Accurate determination of the thermal neutron scattering cross sections requires a detailed knowledge of the lattice dynamics of the scattering medium. In this work, the lattice dynamics of MgF2 is studied using first-principles calculations within the frame work of density functional perturbation theory. Excellent agreement has been reached between the calculated and measured phonon dispersion relations. The calculated phonon density of states has a Debye behavior at low energy, and the corresponding Debye temperature (θD) of 616 K is in excellent agreement with experimental value of 610 K. The calculated neutron scattering cross sections and heat capacity, based on the obtained phonon density of states, are in very good agreement with the corresponding experimental data. MgF2 filter efficiency is investigated and discussed as a function of neutron incident energy at different temperatures.",

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author = "Al-Qasir, {Iyad I.} and Qteish, {Abdallah H.}",

year = "2016",

language = "English",

series = "Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century",

publisher = "American Nuclear Society",

pages = "270--280",

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note = "Physics of Reactors 2016: Unifying Theory and Experiments in the 21st Century, PHYSOR 2016 ; Conference date: 01-05-2016 Through 05-05-2016",

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Al-Qasir, II & Qteish, AH 2016, Generation of thermal neutron scattering cross sections of MgF₂ using Ab initio lattice dyanmics calculations. in Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century. Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century, vol. 1, American Nuclear Society, pp. 270-280, Physics of Reactors 2016: Unifying Theory and Experiments in the 21st Century, PHYSOR 2016, Sun Valley, United States, 05/1/16.

Generation of thermal neutron scattering cross sections of MgF₂ using Ab initio lattice dyanmics calculations. / Al-Qasir, Iyad I.; Qteish, Abdallah H.
Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century. American Nuclear Society, 2016. p. 270-280 (Physics of Reactors 2016, PHYSOR 2016: Unifying Theory and Experiments in the 21st Century; Vol. 1).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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T1 - Generation of thermal neutron scattering cross sections of MgF2 using Ab initio lattice dyanmics calculations

AU - Al-Qasir, Iyad I.

AU - Qteish, Abdallah H.

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N2 - MgF2 is a potential candidate as a neutron filter, and an ENDF library for this material is lacking. Accurate determination of the thermal neutron scattering cross sections requires a detailed knowledge of the lattice dynamics of the scattering medium. In this work, the lattice dynamics of MgF2 is studied using first-principles calculations within the frame work of density functional perturbation theory. Excellent agreement has been reached between the calculated and measured phonon dispersion relations. The calculated phonon density of states has a Debye behavior at low energy, and the corresponding Debye temperature (θD) of 616 K is in excellent agreement with experimental value of 610 K. The calculated neutron scattering cross sections and heat capacity, based on the obtained phonon density of states, are in very good agreement with the corresponding experimental data. MgF2 filter efficiency is investigated and discussed as a function of neutron incident energy at different temperatures.

AB - MgF2 is a potential candidate as a neutron filter, and an ENDF library for this material is lacking. Accurate determination of the thermal neutron scattering cross sections requires a detailed knowledge of the lattice dynamics of the scattering medium. In this work, the lattice dynamics of MgF2 is studied using first-principles calculations within the frame work of density functional perturbation theory. Excellent agreement has been reached between the calculated and measured phonon dispersion relations. The calculated phonon density of states has a Debye behavior at low energy, and the corresponding Debye temperature (θD) of 616 K is in excellent agreement with experimental value of 610 K. The calculated neutron scattering cross sections and heat capacity, based on the obtained phonon density of states, are in very good agreement with the corresponding experimental data. MgF2 filter efficiency is investigated and discussed as a function of neutron incident energy at different temperatures.

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KW - Filter efficiency

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KW - Phonons

KW - Thermal neutron

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