Materials Physics Using a Combination of Density-Functional Theory and Atomic-Resolution Electron Microscopy

2008 ◽  
Author(s):  
Sokrates T. Pantelides ◽  
Stephen J. Pennycook ◽  
Anatoly S. Avilov ◽  
Sergei L. Dudarev ◽  
Laurence D. Marks
Keyword(s):  
Electron Microscopy ◽  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Resolution ◽  
Functional Theory ◽  
Resolution Electron

Direct observation of incommensurate structure in Mo3Si

2016 ◽  
Vol 72 (6) ◽  
pp. 660-666 ◽  
Author(s):  
Ahmet Gulec ◽  
Xiaoxiang Yu ◽  
Matthew Taylor ◽  
John H. Perepezko ◽  
Laurence Marks
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Atom Probe Tomography ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atom Probe ◽  
Atomic Resolution ◽  
Contrast Imaging ◽  
Functional Theory ◽  
Incommensurate Structure

Z-contrast imaging, electron diffraction, atom-probe tomography (APT) and density functional theory calculations were used to study the crystal structure of the Mo3Si phase which was previously reported to have an A15 crystal structure. The results showed that Mo3Si has an incommensurate crystal structure with a non-cubic unit cell. The small off-stoichiometry in composition of the sample which was revealed by APT and atomic resolutionZ-contrast imaging suggested that site substitution caused the development of split atomic positions, disorder and vacancies.

scholarly journals Understanding Behavior of Self-Regenerative Catalysts by Transmission Electron Microscopy and Density Functional Theory

2013 ◽  
Vol 19 (S2) ◽  
pp. 1694-1695
Author(s):  
X. Pan ◽  
M.B. Katz ◽  
B. Li ◽  
X. Du ◽  
K. Zhang ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Density Functional Theory ◽  
Transmission Electron Microscopy ◽  
Density Functional ◽  
Functional Theory ◽  
Transmission Electron

Extended abstract of a paper presented at Microscopy and Microanalysis 2013 in Indianapolis, Indiana, USA, August 4 – August 8, 2013.

Sign in / Sign up

Export Citation Format

Share Document