Debye equation versus Whole Powder Pattern Modelling: Real versus reciprocal space modelling of nanomaterials

被引：11

作者：

Beyerlein, K. ^{[1
,2
]}

Cervellino, A. ^{[3
]}

Leoni, M. ^{[1
]}

Snyder, R. L. ^{[2
]}

Scardi, P. ^{[1
]}

机构：

[1] Univ Trent, Dept Mat Engn & Ind Technol, I-38100 Trento, Italy

[2] Georgia Inst Technol, Dept Mat Sci & Engn, Atlanta, GA 30332 USA

[3] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2009年

关键词：

Whole Powder Pattern Modelling; Debye Equation; nanoscale materials; DIFFRACTION;

D O I：

10.1524/zksu.2009.0012

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Real space methods like the Debye equation are increasingly being employed as an alternative to traditional Line Profile Analysis (LPA) techniques for the study of size and strain effects in nanomaterials. Until recently, the use of this technique in modelling was hindered by the time necessary to complete a calculation. This limitation encouraged development of the alternative, reciprocal-space Whole Powder Pattern Modelling, which on the other hand lacks physical validation when applied to the study of very small atomic clusters (<5nm). A necessary proper comparison between these two approaches is proposed here to highlight the limits and potentials of each method.

引用

页码：85 / 90

页数：6

共 9 条

[1] Nanoparticle size distribution estimation by a full-pattern powder diffraction analysis [J].

Cervellino, A ;

Giannini, C ;

Guagliardi, A ;

Ladisa, M .

PHYSICAL REVIEW B, 2005, 72 (03)

[2] On the efficient evaluation of fourier patterns for nanoparticles and clusters [J].

Cervellino, Antonio ;

Giannini, Cinzia ;

Guagliardi, Antonietta .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (09) :995-1008

[3] Structure determination of CdS and ZnS nanoparticles: Direct modeling of synchrotron-radiation diffraction data [J].

Kumpf, C ;

Neder, RB ;

Niederdraenk, F ;

Luczak, P ;

Stahl, A ;

Scheuermann, M ;

Joshi, S ;

Kulkarni, SK ;

Barglik-Chory, C ;

Heske, C ;

Umbach, E .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (22)

[4]

Leoni M, 2006, Z KRISTALLOGR, P249

[5] Nanocrystalline domain size distributions from powder diffraction data [J].

Leoni, M ;

Scardi, P .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :629-634

[6] Modelling the X-ray powder diffraction of nitrogen-expanded austenite using the Debye formula [J].

Oddershede, Jette ;

Christiansen, Thomas L. ;

Stahl, Kenny .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 :537-543

[7]

Scardi P, 2004, DIFFRACTION ANALYSIS OF THE MICROSTRUCTURE OF MATERIALS, P51

[8] Whole powder pattern modelling [J].

Scardi, P ;

Leoni, M .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2002, 58 :190-200

[9] Diffraction line profiles from polydisperse crystalline systems [J].

Scardi, P ;

Leoni, M .

ACTA CRYSTALLOGRAPHICA SECTION A, 2001, 57 :604-613

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