Determination of Ground State Vibrational Frequencies of Jet-Cooled Resorcinol by Means of Dispersed Fluorescence Spectroscopy and ab Initio Calculations

2002 ◽  
Vol 211 (1) ◽  
pp. 65-70 ◽  
Author(s):  
Petra Imhof ◽  
Robert Brause ◽  
Karl Kleinermanns
Keyword(s):  
Fluorescence Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Vibrational Frequencies ◽  
Dispersed Fluorescence

Dispersed fluorescence spectroscopy of jet-cooled FeCl2: A determination of ground-state vibrational parameters

2006 ◽  
Vol 422 (1-3) ◽  
pp. 160-164 ◽  
Author(s):  
Philip J. Hodges ◽  
Stephen H. Ashworth ◽  
Ian R. Beattie ◽  
John M. Brown
Keyword(s):  
Fluorescence Spectroscopy ◽  
Ground State ◽  
Dispersed Fluorescence

Ab-Initio Calculations of the Electronic Structure and Properties of Titanium Carbosulfide

1995 ◽  
Vol 408 ◽  
Author(s):  
Bala Ramalingam ◽  
Michael E. McHenry ◽  
Warren M. Garrison ◽  
James M. MacLaren
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Manganese Sulfide ◽  
Structure And Properties ◽  
Host Matrix ◽  
Inclusion Phase ◽  
Equilibrium Lattice Constant ◽  
Volume Curve ◽  
Titanium Carbosulfide

AbstractTitanium carbosulfide (Ti2CS) is frequently found as an inclusion phase in Ti - containing steels. It is of considerable interest because, whenever present in preference to the more common manganese sulfide (MnS), it significantly improves the toughness (a very desirable property) of the steel. Currently, to the best of our knowledge, there is no data, either computational or experimental, regarding the structural properties of Ti2CS. This data is needed to understand the influence of the Ti2CS inclusions on the toughness of the host material.In this paper, our results from the ab-initio calculations, using the LKKR-ASA (Layer Korringa Kohn Rostoker method in the Atomic Spheres Approximation) on the equilibrium ground state properties of bulk Ti2CS are presented and discussed. In particular, attention is focused upon (a) the Energy – Atomic Volume curve generated to calculate the equilibrium lattice constant and the bulk modulus, and (b) the density of states calculations. The application of these results to the subsequent study of an interface involving the carbosulfide and the host matrix is also illustrated.

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