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

Autor
Osetsky, Y.; Mikhin, A.; Serra, A.
Tipus d'activitat
Article en revista
Revista
Philosophical magazine A
Data de publicació
1995
Volum
72
Número
2
Pàgina inicial
361
Pàgina final
381
DOI
https://doi.org/10.1080/01418619508239930 Obrir en finestra nova
URL
http://www.tandfonline.com/doi/abs/10.1080/01418619508239930#.VWhHOdLtlHw Obrir en finestra nova
Resum
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...
Grup de recerca
SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics

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