Investigation of the structure and properties of ammeline, melamine, and 2,4-diamino-1,3,5-triazine by ab initio calculations

1993 ◽  
Vol 58 (11) ◽  
pp. 3085-3090 ◽  
Author(s):  
Yin Wang ◽  
C. U. Pittman ◽  
Svein Saebo
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure And Properties

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.

scholarly journals Structure and properties of CoCrFeNiX multi-principal element alloys from ab initio calculations

2020 ◽  
Vol 127 (14) ◽  
pp. 145102 ◽  
Author(s):  
Natalia E. Koval ◽  
Joseba Iñaki Juaristi ◽  
Ricardo Díez Muiño ◽  
Maite Alducin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure And Properties ◽  
Principal Element

THEORETICAL INVESTIGATION ON THE STRUCTURE AND PROPERTIES OF ALUMAZINE⋯M COMPLEXES (M = Li+, Na+, K+, Be2+, Mg2+, AND Ca2+)

2013 ◽  
Vol 12 (05) ◽  
pp. 1350033
Author(s):  
MAHTAB FATHI RASEKH
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Energy ◽  
Natural Bond Orbital ◽  
Energy Charge ◽  
Interaction Energies ◽  
Structure And Properties ◽  
Nucleus Independent Chemical Shift

The nature of alumazine⋯M ( M = Li+ , Na+ , K+ , Be2+ , Mg2+ , AND Ca2+ ) interactions was studied by ab initio calculations. The interaction energies were calculated at MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level. The calculations suggest that the size and charge of cation are two important factors that affect the interaction energy, charge transfer values and the variation in aromaticity of alumazine ring upon complexation. The theory of atoms in molecules (AIM) and natural bond orbital (NBO) analyses of complexes indicate that the variation of densities and the extent of charge shifts upon complexation correlate well with the obtained interaction energies. Finally, nucleus independent chemical shift (NICS) method was applied for evaluating the variation in aromaticity of alumazine ring upon complexation.

Effect of dopants on the structure and properties of Ge2Sb2Te5 studied by Ab initio calculations

2008 ◽  
Vol 148 (3-4) ◽  
pp. 113-116 ◽  
Author(s):  
Jian Zhou ◽  
Zhimei Sun ◽  
Lihua Xu ◽  
Rajeev Ahuja
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure And Properties
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