Quantifying amorphous and crystalline phase content with the atomic pair distribution function

2013 ◽  
Vol 46 (2) ◽  
pp. 332-336 ◽  
Author(s):  
Joseph Peterson ◽  
James TenCate ◽  
Thomas Proffen ◽  
Timothy Darling ◽  
Heinz Nakotte ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Complex Materials ◽  
Crystalline Phases ◽  
Crystalline Materials ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Pdf Analysis ◽  
Series Of Experiments ◽  
Disordered Crystalline Materials

Pair distribution function (PDF) analysis is a long-established technique for studying the local structure of amorphous and disordered crystalline materials. In today's increasingly complex materials landscape, the coexistence of amorphous and crystalline phases within single samples is not uncommon. Though a couple of reports have been published studying samples with amorphous and crystalline phases utilizing PDF analysis, to date little has been done to determine the sensitivity that the method currently has in resolving such contributions. This article reports a series of experiments that have been conducted on samples with known ratios of crystalline quartz and amorphous glassy silica to examine this question in detail. Systematic methods are proposed to obtain the best possible resolution in samples with unknown phase ratios and some problems that one might encounter during analysis are discussed.

scholarly journals Atomic pair distribution function analysis of materials containing crystalline and amorphous phases

2005 ◽  
Vol 220 (12) ◽  
Author(s):  
Thomas Proffen ◽  
Katharine L. Page ◽  
Sylvia E. McLain ◽  
Bjorn Clausen ◽  
Timothy W. Darling ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Structural Phase ◽  
Crystalline Materials ◽  
Amorphous Phases ◽  
Fontainebleau Sandstone ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Disordered Crystalline Materials

AbstractThe atomic pair distribution function (PDF) approach has been used to study the local structure of liquids, glasses and disordered crystalline materials. In this paper, we demonstrate the use of the PDF method to investigate systems containing a crystalline and an amorphous structural phase. We present two examples: Bulk metallic glass with crystalline reinforcements and Fontainebleau sandstone, where an unexpected glassy phase was discovered. In this paper we also discuss the refinement methods used in detail.

scholarly journals Improved Models for Metallic Nanoparticle Cores from Atomic Pair Distribution Function (PDF) Analysis

2018 ◽  
Vol 122 (51) ◽  
pp. 29498-29506 ◽  
Author(s):  
Soham Banerjee ◽  
Chia-Hao Liu ◽  
Jennifer D. Lee ◽  
Anton Kovyakh ◽  
Viktoria Grasmik ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Metallic Nanoparticle ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Pdf Analysis

scholarly journals Structural Analysis of Ligand Protected Smaller Metallic Nanocrystals by Atomic Pair Distribution Function Under Precession Electron Diffraction

2019 ◽  
Author(s):  
M. Mozammel Hoque ◽  
Sandra Vergara ◽  
Partha P. Das ◽  
Daniel Ugarte ◽  
Ulises Santiago ◽  
...  
Keyword(s):  
Distribution Function ◽  
Electron Diffraction ◽  
Pair Distribution Function ◽  
Electron Diffraction Data ◽  
Face Centered Cubic ◽  
X Ray ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Pdf Analysis ◽  
Precession Electron Diffraction

Atomic pair distribution function (PDF) analysis has been widely used to investigate nanocrystalline and structurally disordered materials. Experimental PDFs retrieved from electron diffraction (ePDF) in transmission electron microscopy (TEM) represent an attractive alternative to traditional PDF obtained from synchrotron X-ray sources, when employed on minute samples. Nonetheless, the inelastic scattering produced by the large dynamical effects of electron diffraction may obscure the interpretation of ePDF. In the present work, precession electron diffraction (PED-TEM) has been employed to obtain the ePDF of two different sub-monolayer samples ––lipoic acid protected (~ 4.5 nm) and hexanethiolated(~ 4.2 nm, ~ 400-kDa core mass) gold nanoparticles­­––randomly oriented and measured at both liquid-nitrogen and room temperatures, with high dynamic-range detection of a CMOS camera. The electron diffraction data were processed to obtain ePDFs which were subsequently compared with PDF of different ideal structure-models. The results demonstrate that the PED-ePDF data is sensitive to different crystalline structures such as monocrystalline (truncated octahedra) versus multiply-twinned (decahedra, icosahedra) structuresof the face-centered cubic gold lattice. The results indicate that PED reduces the residual from 46% to 29%; in addition, the combination of PED and low temperature further reduced the residual to 23%, which is comparable to X-ray PDF analysis. Furthermore, the inclusion of PED resulted in a better estimation of the coordination number from ePDF. To the best of our knowledge, the precessed electron-beam technique (PED) has not been previously applied to nanoparticles for analysis by the ePDF method.

scholarly journals Rapid-acquisition pair distribution function (RA-PDF) analysis

2003 ◽  
Vol 36 (6) ◽  
pp. 1342-1347 ◽  
Author(s):  
Peter J. Chupas ◽  
Xiangyun Qiu ◽  
Jonathan C. Hanson ◽  
Peter L. Lee ◽  
Clare P. Grey ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
High Energy ◽  
Data Sets ◽  
Crystalline Materials ◽  
Rapid Acquisition ◽  
Atomic Pair Distribution Function ◽  
Pdf Analysis ◽  
Diffraction Patterns ◽  
Counting Statistics

An image-plate (IP) detector coupled with high-energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transferQmax≤ 28.5 Å−1, from crystalline materials. Materials with different structural complexities were measured to test the validity of the quantitative data analysis. Experimental results are presented for crystalline Ni, crystalline α-AlF3, and the layered Aurivillius type oxides α-Bi4V2O11and γ-Bi4V1.7Ti0.3O10.85. Overall, the diffraction patterns show good counting statistics, with measuring time from one to tens of seconds. The PDFs obtained are of high quality. Structures may be refined from these PDFs, and the structural models are consistent with the published literature. Data sets from similar samples are highly reproducible.

scholarly journals Analysis of occupational and displacive disorder using the atomic pair distribution function: a systematic investigation

2000 ◽  
Vol 215 (11) ◽  
Author(s):  
Thomas Proffen
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Structural Information ◽  
Quantitative Information ◽  
Systematic Investigation ◽  
Crystalline Materials ◽  
Disordered Structures ◽  
Chemical Ordering ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair

Many disorderd crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF). The viability of reverse Monte Carlo (RMC) simulations to extract quantitative information about chemical ordering as well as displacements is investigated. The method has been applied to simulated PDFs of disordered structures showing chemical disorder alone as well as in combination with displacements.

Accurate Structure Determination of Mo6SyIzNanowires from Atomic Pair Distribution Function (PDF) Analysis

2006 ◽  
Vol 18 (1) ◽  
pp. 100-106 ◽  
Author(s):  
Gianluca Paglia ◽  
Emil S. Božin ◽  
Damjan Vengust ◽  
Dragan Mihailovic ◽  
Simon J. L. Billinge
Keyword(s):  
Distribution Function ◽  
Structure Determination ◽  
Pair Distribution Function ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Pdf Analysis

Structural analysis of complex materials using the atomic pair distribution function — a practical guide

2003 ◽  
Vol 218 (2) ◽  
Author(s):  
Th. Proffen ◽  
S. J. L. Billinge ◽  
T. Egami ◽  
D. Louca
Keyword(s):  
Distribution Function ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Scientific Community ◽  
Function Technique ◽  
Crystallographic Structure ◽  
Complex Materials ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Structure Solution

AbstractModern materials and their properties are often characterized by varying degrees of disorder. Routine crystallographic structure solution only reveals the average structure. The study of Bragg and diffuse scattering yields the local atomic arrangements holding the key to understanding increasingly complex materials. In this paper we review the pair distribution function technique used to unravel the local structure. We aim to give a practical overview and make this method easily accessible to the wider scientific community.

scholarly journals Chemical short range order obtained from the atomic pair distribution function

2002 ◽  
Vol 217 (2) ◽  
Author(s):  
Th. Proffen ◽  
V. Petkov ◽  
S. J. L. Billinge ◽  
T. Vogt
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Short Range ◽  
Short Range Order ◽  
Structural Information ◽  
Range Order ◽  
Crystalline Materials ◽  
X Ray ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair

AbstractMany crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In this paper, we present the successful extraction of chemical short range order parameters from the x-ray PDF of a quenched Cu

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