Coordination and structural energetics of various phases of Ni

T. M A Khajil, S. M Mujibur Rahman, G. M. Bhuiyan

Research output: Contribution to journalArticle

Abstract

Nickel is one of the most versatile metals in the transition series of the periodic table. We have investigated the coordination and the cohesion of Ni corresponding to its various phases. The neighboring distances and the coordination numbers are estimated from the observed and simulated pair distribution functions (PDF) g(r) relevant to the various phases. Since the profiles of these functions are not symmetric, we have used the concept of minimum-to-minimum positions of the PDFs to estimate the successive coordination numbers for the solid amorphous and microcrystalline phases. The approximate values of the pseudo-lattice vectors estimated from the peak positions of the PDFs are employed to calculate the total energies for the amorphous and the microcrystalline phases of Ni in terms of the pseudopotential theory. The roles of the s- and d-electrons in the cohesion of Ni have been investigated by calculating the free energies for the relevant phases. The calculated energetics reveal the relative stability of the various phases in a qualitative manner. It is noted that the d-electrons play the dominant role in predicting the stability of the various phases; the s-electrons merely supplement the d-electron trend. Since the formalism corresponds to very low temperature, the lattice vibrations [Einstein model] do not seem to play any visible role in the prediction.

Original languageEnglish
Pages (from-to)2067-2073
Number of pages7
JournalInternational Journal of Modern Physics B
Volume15
Issue number14
DOIs
Publication statusPublished - Jun 10 2001

Fingerprint

Electrons
cohesion
coordination number
Electron
electrons
Cohesion
Lattice vibrations
lattice vibrations
supplements
Nickel
Free energy
pseudopotentials
sands
Distribution functions
Sand
Metals
distribution functions
free energy
Relative Stability
Vector Lattice

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials
  • Statistical and Nonlinear Physics
  • Mathematical Physics

Cite this

Coordination and structural energetics of various phases of Ni. / Khajil, T. M A; Rahman, S. M Mujibur; Bhuiyan, G. M.

In: International Journal of Modern Physics B, Vol. 15, No. 14, 10.06.2001, p. 2067-2073.

Research output: Contribution to journalArticle

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