Orientation of Interstitials in Clusters in α-Fe: A Comparison between Empirical Potentials |
| Journal |
Solid State Phenomena (Volume 129) |
| Volume |
MULTISCALE KINETIC MODELLING OF MATERIALS |
| Edited by |
R. Kozubski, G.E. Murch and P. Zięba |
| Pages |
67-74 |
| DOI |
10.4028/www.scientific.net/SSP.129.67 |
| Online since |
November, 2007 |
| Authors |
Mihai Cosmin Marinica,
F. Willaime
|
| Keywords |
Dislocation Loop, Empirical Potential, Formation Entropy, Interstitial, Iron |
| Abstract |
We have addressed two issues concerning the relative stabilities of various orienta-
tions of interstitial clusters in iron by making a comprehensive comparison between four recent
empirical potentials. First, we have investigated the effect of finite temperature on the com-
petition between clusters made of a few dumbbells oriented along h111i or h110i. We show
by quasi-harmonic calculations that h111i clusters have much larger vibrational formation en-
tropies and that they are therefore stabilized with respect to h110i clusters at high temperature.
Second, we have compared the formation energies of loops with several hundred atoms with
Burgers vector 1
2 h111i or h100i. The 1
2 h111i loops are found to be always more stable, but the
energy differences with h100i loops depend strongly on the potential. |
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