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Study of copper precipitates in a-iron by computer simulation. I. Interatomic potentials and properties of Fe and Cu

Author
Osetsky, Y.; Mikhin, A.; Serra, A.
Type of activity
Journal article
Journal
Philosophical magazine A
Date of publication
1995
Volume
72
Number
2
First page
361
Last page
381
DOI
https://doi.org/10.1080/01418619508239930 Open in new window
URL
http://www.tandfonline.com/doi/abs/10.1080/01418619508239930#.VWhHOdLtlHw Open in new window
Abstract
Pair potentials describing Fe-Fe and Cu-Cu interatomic interactions based on the generalized pseudopotential theory are presented. Different properties of pure Fe and Cu such as elastic constants, phonon dispersion curves, vacancy formation and migration energy, interstitial formation energy, thermal expansion, stacking fault energy, pressure-volume dependence and relative stability of the bcc, fcc and hcp structures were studied using these potentials. They are in good agreement with the experi...
Group of research
SC-SIMBIO - Complex systems. Computer simulation of materials and biological systems

Participants