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 experimental results. The phase transformations fcc → bcc in iron and bcc → fcc in copper have been simulated by molecular dynamics. It was found that the transformation in iron mainly follows the Bain distortion, while that in copper follows the Burgers type mechanisms.
| Original language | English |
|---|---|
| Pages (from-to) | 361-381 |
| Number of pages | 21 |
| Journal | Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties |
| Volume | 72 |
| Issue number | 2 |
| DOIs | |
| State | Published - Aug 1995 |
| Externally published | Yes |
Funding
ACKNOWLEDGMENTS We are grateful to Professor V. G. Vaks, Dr A. V. Trefilov and Professor M. I. Katsnelson for their help in developing potentials and numerous discussions. We also thank Professor D. J. Bacon for great attention to this work and discussions of the results obtained. One of us (Yu.N.0.) would like to express his gratitude to Professor G. Martin and Dr Fr. Willaime for their encouragement and constructive discussions during his visit to the Saclay Research Center. This work was supported by a CIRIT grant (Yu.N.O), a D.G.I.C.Y.T. PB90-06 13-03 project (A.S.) and an INTAS-93-3454 project (A.G.M.).