A many-body potential model for Zn
Authors:
- 1 April 1996
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 73 (4) , 1211-1222
Abstract
A many-body potential model based on the second moment of the tight-binding approximation is proposed for computer simulation of lattice defects in Zn. The constructed potential satisfactorily reproduces the experimental data: cohesive energy, equilibrium lattice constants, vacancy formation energy and elastic constants, except C 33. Mechanical and structural stability has been ensured and the stacking-fault energy has been determined to be close to the lower end of experimental estimates. As an application of the model, the monovacancy migration energies and the formation energy of single self-interstitials are calculated. A significant anisotropy of vacancy migration and a low value of interstitial formation energy is found, in full accordance with the results of previous experimental and theoretical studies. The shortcomings of spherically symmetric potentials applied to the hcp metals with c/a ratios strongly deviating from the ideal value are discussed.Keywords
This publication has 34 references indexed in Scilit:
- Modified embedded atom potentials for HCP metalsModelling and Simulation in Materials Science and Engineering, 1994
- Theoretical study of titanium surfaces and defects with a new many-body potentialPhilosophical Magazine A, 1992
- Electronic structure of Mg, Zn and CdJournal of Physics: Condensed Matter, 1989
- A review of computer models of point defects in hcp metalsJournal of Nuclear Materials, 1988
- Validity of the second moment tight-binding modelJournal of Physics F: Metal Physics, 1988
- A simple empirical N-body potential for transition metalsPhilosophical Magazine A, 1984
- Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metalsPhysical Review B, 1984
- Pair potentials from band theory: Application to vacancy-formation energiesPhysical Review B, 1983
- Electron-ion pseudopotentials in metalsPhysics Letters, 1966
- The screened model potential for 25 elementsPhilosophical Magazine, 1965