Ab Initio Calculations of Carbonyl Adsorption Complexes at Zeolitic Brönsted Sites Simulated by Model Clusters:  Role of Modeling

1999 ◽  
Vol 103 (15) ◽  
pp. 2766-2774 ◽  
Author(s):  
E. Kassab ◽  
H. Jessri ◽  
M. Allavena ◽  
D. White
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Adsorption Complexes

scholarly journals Three-nucleon forces

2014 ◽  
Vol 23 (09) ◽  
pp. 1430015 ◽  
Author(s):  
Peter U. Sauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Body Problem ◽  
Many Body ◽  
Nuclear Systems ◽  
The Difference

In this paper, the role of three-nucleon forces in ab initio calculations of nuclear systems is investigated. The difference between genuine and induced many-nucleon forces is emphasized. Induced forces arise in the process of solving the nuclear many-body problem as technical intermediaries toward calculationally converged results. Genuine forces make up the Hamiltonian. They represent the chosen underlying dynamics. The hierarchy of contributions arising from genuine two-, three- and many-nucleon forces is discussed. Signals for the need of the inclusion of genuine three-nucleon forces are studied in nuclear systems, technically best under control, especially in three-nucleon and four-nucleon systems. Genuine three-nucleon forces are important for details in the description of some observables. Their contributions to observables are small on the scale set by two-nucleon forces.

Role of silicon vacancies in yttrium-disilicide compounds from ab initio calculations

1997 ◽  
Vol 55 (20) ◽  
pp. 13479-13484 ◽  
Author(s):  
L. Magaud ◽  
A. Pasturel ◽  
G. Kresse ◽  
J. Hafner
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio

Role of Water in Structural Changes of Poly(AVGVP) and Poly(GVGVP) Studied by FTIR and Raman Spectroscopy and ab Initio Calculations

2005 ◽  
Vol 6 (2) ◽  
pp. 697-706 ◽  
Author(s):  
Pavel Schmidt ◽  
Jiří Dybal ◽  
José Carlos Rodriguez-Cabello ◽  
Virginia Reboto
Keyword(s):  
Raman Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Changes ◽  
Ftir And Raman Spectroscopy

The role of Sn doping in the β-type Ti–25at%Nb alloys: Experiment and ab initio calculations

2014 ◽  
Vol 615 ◽  
pp. S676-S679 ◽  
Author(s):  
J.J. Gutiérrez-Moreno ◽  
Y. Guo ◽  
K. Georgarakis ◽  
A.R. Yavari ◽  
G.A. Evangelakis ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Sn Doping

Role of Thermal Expansion and Redistribution of Components on the Temperature Dependence of the Lattice Misfit in γ/γ' Superalloys

2006 ◽  
Vol 980 ◽  
Author(s):  
Oleg Kontsevoi ◽  
Yuri N. Gornostyrev ◽  
Arthur J. Freeman
Keyword(s):  
Thermal Expansion ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Temperature Dependence ◽  
Temperature Region ◽  
Lattice Misfit ◽  
Slight Variation ◽  
Relative Role ◽  
The Difference

AbstractThe relative role of thermal expansion and redistribution of alloy components in the temperature dependence of the lattice misfit in γ/γ' alloys is investigated on the basis of ab initio calculations. We show that in a wide temperature region up to approximately 0.6·Tmelt, the lattice misfit is determined by the difference in thermal expansion of γ and γ' phases and shows only a slight variation. For higher temperatures the redistribution of the major alloy components between the phases becomes a leading contribution to the lattice misfit.

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