scholarly journals Determination of local energy density functionals from Brueckner-Hartree-Fock calculations

2011 ◽  
Vol 84 (2) ◽  
Author(s):  
D. Gambacurta ◽  
L. Li ◽  
G. Colò ◽  
U. Lombardo ◽  
N. Van Giai ◽  
...  
Keyword(s):  
Energy Density ◽  
Local Energy ◽  
Density Functionals ◽  
Hartree Fock ◽  
Local Energy Density

Local Energy Density in Irradiated Tissues: I. Radiobiological Significance

1961 ◽  
Vol 15 (4) ◽  
pp. 431 ◽  
Author(s):  
H. H. Rossi ◽  
M. H. Biavati ◽  
W. Gross
Keyword(s):  
Energy Density ◽  
Local Energy ◽  
Local Energy Density

Hartree-Fock energy-density functionals generated by local-scaling transformations: Applications to first-row atoms

1997 ◽  
Vol 107 (17) ◽  
pp. 6722-6731 ◽  
Author(s):  
R. López-Boada ◽  
E. V. Ludeña ◽  
V. Karasiev ◽  
R. Pino
Keyword(s):  
Energy Density ◽  
Density Functionals ◽  
Local Scaling ◽  
Hartree Fock

Prediction of the Coating Durability Under Oscillating Sliding Contact: Introduction of a Local Energy Density Parameter

2005 ◽  
Author(s):  
S. Fouvry ◽  
V. Fridrici ◽  
T. Liskiewicz
Keyword(s):  
Energy Density ◽  
Industrial Applications ◽  
Sliding Contact ◽  
Hard Coatings ◽  
Dissipated Energy ◽  
Wear Volume ◽  
Density Parameter ◽  
Local Energy ◽  
Coating Durability ◽  
Local Energy Density

The knowledge of wear kinetics of thin soft lubricant or hard coatings under alternated sliding contact is of great interest for many industrial applications. Because the coating endurance is related to the substrate reaching condition, it has been shown that classical wear volume descriptions are not appropriated. A local damage description, based on a local friction dissipated energy density variable is then introduced. It consists to compare the coating endurance (i.e. number of sliding cycles) versus the maximum local energy density dissipated through the interface per sliding cycle. A “life time vs maximum dissipated energy density master curve” is obtained and rationalized through a parabolic evolution. The coating endurance is modelized through a simple ratio between an energy capacity variable, representative of the durability of the studied coating. Applied to hard coatings (TiN) the stability of this approach has been confirmed for solid lubricant coatings.

Bonded interactions and the crystal chemistry of minerals: a review

2008 ◽  
Vol 223 (01-02) ◽  
pp. 01-40 ◽  
Author(s):  
G. V. Gibbs ◽  
Robert T. Downs ◽  
David F. Cox ◽  
Nancy L. Ross ◽  
Charles T. Prewitt ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
Quantum Mechanical ◽  
Bond Critical Point ◽  
Local Energy ◽  
Molecular Chemistry ◽  
Density Distributions ◽  
Mechanical Methods ◽  
Crystal Quartz ◽  
Local Energy Density

Connections established during last century between bond length, radii, bond strength, bond valence and crystal and molecular chemistry are briefly reviewed followed by a survey of the physical properties of the electron density distributions for a variety of minerals and representative molecules, recently generated with first-principles local energy density quantum mechanical methods. The structures for several minerals, geometry-optimized at zero pressure and at a variety of pressures were found to agree with the experimental structures within a few percent. The experimental Si–O bond lengths and the Si–O–Si angle, the Si–O bond energy and the bond critical point properties for crystal quartz are comparable with those calculated for the H

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