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  4. Vibrational contributions to the stability of point defects in bcc iron: A first-principles study
 
conference paper

Vibrational contributions to the stability of point defects in bcc iron: A first-principles study

Lucas, G.  
•
Schäublin, R.  
2009
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
9th International Conference on Computer Simulation of Radiation Effects in Solids

The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vacancy and the self-interstitials have been calculated within the quasi harmonic approximation using density functional theory calculations. It was observed that self-interstitial atoms have several localized high frequency modes of vibration related to the stretching of the dumbbell bond, but also soft modes favoring their migration. From the phonon density of states, the vibrational contributions to the free energy have been estimated for finite temperatures. Results are compared to previous work performed by others using empirical potentials. We found a rather large formation entropy for the vacancy, S-V(f) = 4.08 k(B). Our results show that the vibrational entropy can have a significant influence on the formation of the point defects even at moderate temperature. Possible consequences on the mobility of these defects are also discussed. (C) 2009 Elsevier B.V. All rights reserved.

  • Details
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Type
conference paper
DOI
10.1016/j.nimb.2009.06.110
Web of Science ID

WOS:000271349500011

Author(s)
Lucas, G.  
Schäublin, R.  
Date Issued

2009

Publisher

Elsevier

Published in
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Volume

267

Issue

18

Start page

3009

End page

3012

Subjects

Iron

•

Point defects

•

Phonons

•

Ab initio

•

Total-Energy Calculations

•

Density-Of-States

•

Wave Basis-Set

•

Alpha-Iron

•

Vacancies

•

Interstitials

•

Neighbors

•

Metals

•

Fe

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CRPP  
SPC  
Event nameEvent placeEvent date
9th International Conference on Computer Simulation of Radiation Effects in Solids

Beijing, Peoples Rep. China

October 12-17, 2008

Available on Infoscience
May 20, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/50206
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