Local structure and lattice dynamics of cubic Y 2 O 3 : an x-ray absorption spectroscopy study

Content Provider	Semantic Scholar
Author	Lazdiņš, Kārlis Kuzmin, Alexei
Copyright Year	2014
Abstract	Classical molecular dynamics was used to interpret the temperature dependent (300-1273 K) Y K-edge x-ray absorption spectra of cubic c-Y2O3 and to validate two force-field models. It was shown that both models reproduce well thermal disorder effect, however are less accurate in description of static octahedra distortion around yttrium atoms. The temperature dependencies of mean-square displacements and mean-square relative displacements were obtained from molecular dynamics simulations for the first two shells of yttrium. The importance of anharmonic effects was demonstrated by comparison of molecular dynamics and lattice dynamics results.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://www.dragon.lv/exafs/akuzmin/papers/ak178.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article