Generalized bond-energy model for cohesive energy of small metallic particles

AbstractPhysical properties of GexSb20−x Te80 (x = 11, 13, 15, 17, 19) bulk glassy alloys are examined theoretically. Lone pair electrons are calculated using an average coordination number (〈r〉) and the number of valence electrons, and are found to decrease with an addition of Ge. Mean bond energy (〈E〉) is proportional to glass transition temperature (Tg) and shows maxima near the chemical threshold. Cohesive energy of the system is calculated using chemical bond approach. A linear relation is found between cohesive energy, band gap (calculated theoretically and confirmed experimentally) and average heat of atomization. All these parameters are increasing with an increase in Ge content. A relation between average single bond energy and photon energy is discussed. Compactness of the structure is measured from the calculated density of the glass. An attempt is made to discuss the results in terms of structure of the glass or equivalently with average coordination number.

Download Full-text

The Bond Energy Model for Hydrotreating Reactions: Theoretical and Experimental Aspects

Bulletin des Sociétés Chimiques Belges ◽

10.1002/bscb.19951040415 ◽

2010 ◽

Vol 104 (4-5) ◽

pp. 283-291 ◽

Cited By ~ 40

Author(s):

H. Topsøe ◽

B. S. Clausen ◽

N.-Y. Topsøe ◽

J. K. Nørskov ◽

C. V. Ovesen ◽

...

Keyword(s):

Bond Energy ◽

Energy Model

Download Full-text

Average-bond-energy model for valence-band offsets: its physical basis, and applications to twenty eight heterojunctions

Zeitschrift für Physik B Condensed Matter ◽

10.1007/s002570050265 ◽

1996 ◽

Vol 102 (1) ◽

pp. 61-69 ◽

Cited By ~ 1

Author(s):

San-huang Ke ◽

Ren-zui Wang ◽

Mei-chun Huang

Keyword(s):

Valence Band ◽

Bond Energy ◽

Energy Model ◽

Physical Basis ◽

Band Offsets ◽

Average Bond

Download Full-text

The bond energy model for ordering in a phase with sites of different coordination numbers

Calphad ◽

10.1016/0364-5916(92)90040-5 ◽

1992 ◽

Vol 16 (1) ◽

pp. 73-78 ◽

Cited By ~ 18

Author(s):

W.A. Oates ◽

H. Wenzl

Keyword(s):

Bond Energy ◽

Energy Model ◽

Coordination Numbers

Download Full-text

A Study of the Physical Properties of Te15(Se100-xBix)85 Glassy Alloys

Defect and Diffusion Forum ◽

10.4028/www.scientific.net/ddf.305-306.61 ◽

2010 ◽

Vol 305-306 ◽

pp. 61-69 ◽

Cited By ~ 2

Author(s):

Kameshwar Kumar ◽

Nagesh Thakur ◽

S.C. Katyal ◽

Pankaj Sharma

Keyword(s):

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Coordination Number ◽

Bond Energy ◽

Cohesive Energy ◽

Energy Gap ◽

Average Coordination Number ◽

Glassy Alloys ◽

Mean Bond Energy

In the present communication, a study was made of the compositional variation of physical properties: average coordination number (<r>), average number of constraints (Ncon), number of lone-pair electrons (L), mean bond energy (<E>), cohesive energy (CE), average heat of atomization (Hs), glass transition temperature (Tg), density (ρ) and theoretical energy gap (Eg) for Te15(Se100-xBix)85 (x = 0, 1, 2, 3, 4, 5at%) glassy alloys. The mean bond energy and the cohesive energy have been calculated using the chemical bond approach (CBA). The glass transition temperature was calculated using the Tichy-Ticha approach, and has been found to increase with Bi content. The mean bond energy is found to be proportional to the glass transition temperature and the average coordination number. It has been found that the average coordination number, average number of constraints, mean bond energy and density increase, whereas the cohesive energy, average heat of atomization and theoretical energy gap decrease with increasing Bi content in Se-Te alloys.

Download Full-text