The Zero Point Position in Morse's potential and accurate prediction of thermal expansion in metals

Research output: Contribution to journalArticle

Abstract

The analytical expression for the matrix elements between Morse's wavefunctions is shown and a modified temperature-dependent Morse potential was developed and validated. The developed formulae indicate that anharmonicity is responsible for a non-null displacement with respect to the equilibrium position at 0 K, that we call Zero Point Position. With their advantage of being computationally inexpensive and fast, the present model can be used to provide highly accurate theoretical estimation in the internuclear distance at vibrational ground state as well as their temperature dependence for not only diatomic but also polyatomic molecules. The present theoretical model was implemented to the development of a simple atomic-level model for the estimation of temperature-dependent thermal expansion coefficients of bulk metals, and was proved to be an efficient and rapid way for the evaluation of material mechanic properties. These models are analytical and are successfully tested on a series of metals.

Original languageEnglish
Pages (from-to)323-335
Number of pages13
JournalChemical Physics
Volume515
DOIs
Publication statusPublished - 14 Nov 2018

Fingerprint

Morse potential
Thermal expansion
thermal expansion
Metals
predictions
metals
Wave functions
Temperature
Ground state
Analytical models
polyatomic molecules
Mechanics
Molecules
temperature dependence
ground state
temperature
evaluation
coefficients
matrices

Keywords

  • Hypervirial theorem
  • Morse potential
  • Second quantisation
  • Thermal expansion coefficient
  • Zero Point Position

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

The Zero Point Position in Morse's potential and accurate prediction of thermal expansion in metals. / Benassi, Enrico.

In: Chemical Physics, Vol. 515, 14.11.2018, p. 323-335.

Research output: Contribution to journalArticle

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