Effect of Valence Electron Concentration on Elastic Properties of 4d Transition Metal Carbides MC (M = Y, Zr, Nb, and Rh) 


Vol. 34,  No. 7, pp. 2171-2175, Jul.  2013
10.5012/bkcs.2013.34.7.2171


PDF
  Tumbnail

  Abstract

The electronic structure and elastic properties of the 4d transition metal carbides MC (M = Y, Zr, Nb, Rh) were studied by means of extended Hückel tight-binding band electronic structure calculations. As the valence electron population of M increases, the bulk modulus of the MC compounds in the rocksalt structure does not increase monotonically. The dominant covalent bonding in these compounds is found to be M-C bonding, which mainly arises from the interaction between M 4d and C 2p orbitals. The bonding characteristics between M and C atoms affecting the variation of the bulk modulus can be understood on the basis of their electronic structure. The increasing bulk modulus from YC to NbC is associated with stronger interactions between M 4d and C 2p orbitals and the successive filling of M 4d-C 2p bonding states. The decreased bulk modulus for RhC is related to the partial occupation of Rh-C antibonding states.

  Statistics
Cumulative Counts from November, 2022
Multiple requests among the same browser session are counted as one view. If you mouse over a chart, the values of data points will be shown.


  Cite this article

[IEEE Style]

D. Kang, "Effect of Valence Electron Concentration on Elastic Properties of 4d Transition Metal Carbides MC (M = Y, Zr, Nb, and Rh)," Bulletin of the Korean Chemical Society, vol. 34, no. 7, pp. 2171-2175, 2013. DOI: 10.5012/bkcs.2013.34.7.2171.

[ACM Style]

Dae-Bok Kang. 2013. Effect of Valence Electron Concentration on Elastic Properties of 4d Transition Metal Carbides MC (M = Y, Zr, Nb, and Rh). Bulletin of the Korean Chemical Society, 34, 7, (2013), 2171-2175. DOI: 10.5012/bkcs.2013.34.7.2171.

Search
(IN TITLE, AUTHOR, ABSTRACT,KEYWORDS)

Advanced Search ▼

POPULAR KEYWORDS
(TOP 10 KEYWORDS)

Recent Publications
(LAST 3 YEARS)

ISSN(Print) 0253-2964
ISSN(Online) 1229-5949