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Title: Phonons from neutron powder diffraction

Abstract

The spherically averaged structure function S([vert bar][bold q][vert bar]) obtained from pulsed neutron powder diffraction contains both elastic and inelastic scattering via an integral over energy. The Fourier transformation of S([vert bar][bold q][vert bar]) to real space, as is done in the pair density function (PDF) analysis, regularizes the data, i.e., it accentuates the diffuse scattering. We present a technique which enables the extraction of off-center ([vert bar][bold q][vert bar][ne]0) phonon information from powder diffraction experiments by comparing the experimental PDF with theoretical calculations based on standard interatomic potentials and the crystal symmetry. This procedure [dynamics from powder diffraction] has been [ital successfully] implemented as demonstrated here for two systems, a simple metal fcc Ni and an ionic crystal CaF[sub 2]. Although computationally intensive, this data analysis allows for a phonon based modeling of the PDF, and additionally provides off-center phonon information from neutron powder diffraction. [copyright] [ital 1999] [ital The American Physical Society]

Authors:
; ;  [1]
  1. (Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States))
Publication Date:
OSTI Identifier:
6444144
Alternate Identifier(s):
OSTI ID: 6444144
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 60:9; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CALCIUM COMPOUNDS; CALCIUM FLUORIDES; CRYSTAL STRUCTURE; NEUTRON DIFFRACTION; NICKEL; PHONONS; POWDERS; STRUCTURE FUNCTIONS; ALKALINE EARTH METAL COMPOUNDS; CALCIUM HALIDES; COHERENT SCATTERING; DIFFRACTION; ELEMENTS; FLUORIDES; FLUORINE COMPOUNDS; FUNCTIONS; HALIDES; HALOGEN COMPOUNDS; METALS; QUASI PARTICLES; SCATTERING; TRANSITION ELEMENTS 360202* -- Ceramics, Cermets, & Refractories-- Structure & Phase Studies; 665100 -- Nuclear Techniques in Condensed Matter Physics -- (1992-)

Citation Formats

Dimitrov, D.A., Louca, D., and Roeder, H. Phonons from neutron powder diffraction. United States: N. p., 1999. Web. doi:10.1103/PhysRevB.60.6204.
Dimitrov, D.A., Louca, D., & Roeder, H. Phonons from neutron powder diffraction. United States. doi:10.1103/PhysRevB.60.6204.
Dimitrov, D.A., Louca, D., and Roeder, H. Wed . "Phonons from neutron powder diffraction". United States. doi:10.1103/PhysRevB.60.6204.
@article{osti_6444144,
title = {Phonons from neutron powder diffraction},
author = {Dimitrov, D.A. and Louca, D. and Roeder, H.},
abstractNote = {The spherically averaged structure function S([vert bar][bold q][vert bar]) obtained from pulsed neutron powder diffraction contains both elastic and inelastic scattering via an integral over energy. The Fourier transformation of S([vert bar][bold q][vert bar]) to real space, as is done in the pair density function (PDF) analysis, regularizes the data, i.e., it accentuates the diffuse scattering. We present a technique which enables the extraction of off-center ([vert bar][bold q][vert bar][ne]0) phonon information from powder diffraction experiments by comparing the experimental PDF with theoretical calculations based on standard interatomic potentials and the crystal symmetry. This procedure [dynamics from powder diffraction] has been [ital successfully] implemented as demonstrated here for two systems, a simple metal fcc Ni and an ionic crystal CaF[sub 2]. Although computationally intensive, this data analysis allows for a phonon based modeling of the PDF, and additionally provides off-center phonon information from neutron powder diffraction. [copyright] [ital 1999] [ital The American Physical Society]},
doi = {10.1103/PhysRevB.60.6204},
journal = {Physical Review, B: Condensed Matter},
issn = {0163-1829},
number = ,
volume = 60:9,
place = {United States},
year = {1999},
month = {9}
}