Iterative Atomic Charge Partitioning of Valence Electron Density

Intermetallic matrix composites reinforced with ceramic particles such as TiC have received increasing attention in recent years due to the combined potential of ceramics and intermetallics to give a desirable balance of properties. But an understanding of some experimental results presented elsewhere has remained elusive. In this communication, interface valence electron structure of TiC–NiAl composites was set up on the basis of Pauling's nature of the chemical bond, and valence electron density ρ of different atomic states TiC and NiAl composites in various planes was determined. From the viewpoint of biphase interface electron density continuing, the corresponding experimental phenomena are explained.

Download Full-text

Molecular similarity in terms of valence electron density

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39860000133 ◽

1986 ◽

pp. 133 ◽

Cited By ~ 12

Author(s):

Philippa E. Bowen-Jenkins ◽

W. Graham Richards

Keyword(s):

Electron Density ◽

Valence Electron ◽

Molecular Similarity ◽

Valence Electron Density

Download Full-text

On valence electron density, energy dissipation and plasticity of bulk metallic glasses

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2012.03.036 ◽

2013 ◽

Vol 577 ◽

pp. S56-S65 ◽

Cited By ~ 6

Author(s):

J.J. Pang ◽

M.J. Tan ◽

K.M. Liew

Keyword(s):

Energy Dissipation ◽

Electron Density ◽

Metallic Glasses ◽

Valence Electron ◽

Bulk Metallic Glasses ◽

Valence Electron Density

Download Full-text

Review of polyhedral distortions as a multi-scale minimization of the electric polarization and their correlations with physical properties

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768105037985 ◽

2006 ◽

Vol 62 (1) ◽

pp. 9-15 ◽

Cited By ~ 17

Author(s):

Abderrahim Benabbas

Keyword(s):

Physical Properties ◽

Electron Density ◽

Valence Electron ◽

Cuprate Superconductors ◽

Electric Polarization ◽

Chemical Compositions ◽

Multi Scale ◽

Valence Electron Density ◽

Formal Charge ◽

Jahn Teller

The Jahn–Teller (JT) and non-Jahn–Teller polyhedral distortions are reviewed within the same context, based on a multi-scale minimization of the electric polarization by handling formal ionic valences and valence electron density. This model is applied to tetragonal distortions of octahedra, particularly in K2NiF4 structures with different formula types, along with doping. The predictions are always in good agreement with the observed data. In particular, the ferrodistortive order of JT distortions is obtained from formal charge polarizations, while the antiferrodistortive one is adopted when only the valence electron density is involved. The correlations between physical properties and octahedral elongations through the crystal structures on one side and chemical compositions on the other side are discussed according to this model for high-Tc cuprate superconductors and CMR manganites.

Download Full-text