Path-integral Monte Carlo calculation of the effects of thermal disorder in extended x-ray-absorption fine structure of copper

2008 ◽  
Vol 77 (17) ◽  
Author(s):  
S. a Beccara ◽  
P. Fornasini
Keyword(s):  
Monte Carlo ◽  
Fine Structure ◽  
Path Integral ◽  
Monte Carlo Calculation ◽  
Path Integral Monte Carlo ◽  
X Ray ◽  
Absorption Fine ◽  
Thermal Disorder ◽  
X Ray Absorption

Recent advances in the study of thermal effects on EXAFS

2010 ◽  
Vol 1 (SRMS-7) ◽  
Author(s):  
P. Fornasini
Keyword(s):  
Fine Structure ◽  
Thermal Effects ◽  
X Ray ◽  
Absorption Fine ◽  
Recent Advances ◽  
Thermal Disorder ◽  
Dynamical Properties ◽  
Accuracy Of Results ◽  
X Ray Absorption

Understanding the effects of thermal disorder on extended X-ray absorption fine structure increases the accuracy of results and allows one to gain original insights on local dynamical properties. Some recent advances are reviewed here.

scholarly journals An XAFS Investigation of static and thermal disorder above the Nickel K-edge

2014 ◽  
Vol 70 (a1) ◽  
pp. C960-C960 ◽  
Author(s):  
Lachlan Tantau ◽  
Christopher Chantler ◽  
Md Islam ◽  
Jay Bourke
Keyword(s):  
Fine Structure ◽  
Waller Factor ◽  
High Accuracy ◽  
Cell System ◽  
Energy Calibration ◽  
X Ray ◽  
Absorption Fine ◽  
Experimental Systems ◽  
Thermal Disorder ◽  
X Ray Absorption

We present recent experimental X-ray Absorption Fine Structure (XAFS) data of the Nickel K-edge, measured at temperatures of 15, 70 and 140 K. This study has taken elements of the X-ray Extended Range Technique (XERT) and for the first time, applied them to a cryostat cold cell system. These measurements permit critical tests of XAFS theory, with emphasis on quantification of the Debye-Waller factor and static vs. thermal disorder. X-ray Absorption Fine Structure contains vital information about the surrounding system of an absorbing atom including crystal structure, bond distances and coordination number. It is crucial that we understand all processes that may affect the measured XAFS spectra. The aim of this study is to investigate thermal effects and quantify thermal and static disorder [1]. The XERT is an experimental technique developed by our group, capable of measuring X-ray mass attenuation coefficients on an absolute scale with accuracies down to 0.02% [2]. This study has taken crucial elements from the XERT and applied them to complex experimental systems. This includes, but is not limited to high accuracy energy calibration [3], quantification and correction of beam harmonics and fluorescence. Our robust technique allows us to take the high accuracy data required to determine fundamental structural and crystallographic properties. These developments give great insight into our understanding of more complex systems such as organometallic molecules and biological systems.

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