Monte Carlo Modeling of Diffuse Scattering from Single Crystals: The Program ZMC

被引：30

作者：

Goossens, D. J. ^{[1
,2
]}

Heerdegen, A. P. ^{[1
]}

Chan, E. J. ^{[1
]}

Welberry, T. R. ^{[1
]}

机构：

[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

[2] Australian Natl Univ, Res Sch Phys & Engn, Canberra, ACT 0200, Australia

来源：

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE | 2011年 / 42A卷 / 01期

基金：

美国能源部; 澳大利亚研究理事会;

关键词：

X-RAY SCATTERING; DISORDER;

D O I：

10.1007/s11661-010-0199-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Diffuse scattering probes the local ordering in a crystal, whereas Bragg peaks are descriptive of the average long-range ordering. The population of local configurations can be explored by modeling the three-dimensional distribution of diffuse scattering. Local configurations are not constrained by the average crystallographic symmetry, so one way of modeling diffuse scattering is by modeling a disordered (short-range-ordered) structure and then calculating its diffuse scattering. The structure must contain enough unit cells to give a statistically valid model of the populations of local configurations, and so requirements for a program to model this ordering are very different from programs that model average crystal structures (used to fit the Bragg diffraction). ZMC is a program that has been developed to model diffuse scattering, particularly from molecular crystals. The strategies used to tackle the problem and the way in which they are implemented will be discussed.

引用

页码：23 / 31

页数：9

共 27 条

[21] Reliability of Monte Carlo simulations of disordered structures optimized with evolutionary algorithms exemplified with diffuse scattering from La0.70(1)(Al0.14(1)I0.86(1)) [J].

Weber, Thomas ;

Simon, Arndt ;

Mattausch, Hansjuergen ;

Kienle, Lorenz ;

Oeckler, Oliver .

ACTA CRYSTALLOGRAPHICA SECTION A, 2008, 64 :641-653

[22]

Welberry T. R., 2004, Diffuse X-ray scattering and models of disorder

[23] OPTICAL TRANSFORMS OF DISORDERED MOLECULAR-CRYSTALS [J].

WELBERRY, TR ;

JONES, RDG .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1980, 13 (JUN) :244-251

[24] INTERPRETATION OF DIFFUSE-X-RAY SCATTERING VIA MODELS OF DISORDER [J].

WELBERRY, TR ;

BUTLER, BD .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1994, 27 (pt 3) :205-231

[25] Diffuse X-ray scattering from benzil, C14H10O2:: analysis via automatic refinement of a Monte Carlo model [J].

Welberry, TR ;

Goossens, DJ ;

Edwards, AJ ;

David, WIF .

ACTA CRYSTALLOGRAPHICA SECTION A, 2001, 57 :101-109

[26]

Welberry TR, 2005, Z KRISTALLOGR, V220, P1052, DOI 10.1524/zkri.2005.220.12.1052

[27] AN OPTICAL TRANSFORM AND MONTE-CARLO STUDY OF THE DISORDER IN BETA-CRISTOBALITE SIO2 [J].

WELBERRY, TR ;

HUA, GL ;

WITHERS, RL .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1989, 22 :87-95

← 1 2 3 →