Simulation of displacement cascades in Fe90Cr10 using a two band model potential

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Simulation of displacement cascades in Fe90Cr10 using a two band model potential. / Björkas, Carolina; Nordlund, Kai; Malerba, Lorenzo; Terentyev, Dmitry; Olsson, Pâr; Bonny, Giovanni (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 372, No. 2-3, 01.2008, p. 312-317.

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Björkas, C, Nordlund, K, Malerba, L, Terentyev, D, Olsson, P & Bonny, G 2008, 'Simulation of displacement cascades in Fe90Cr10 using a two band model potential', Journal of Nuclear Materials, vol. 372, no. 2-3, pp. 312-317. https://doi.org/10.1016/j.jnucmat.2007.03.265

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Björkas, Carolina ; Nordlund, Kai ; Malerba, Lorenzo ; Terentyev, Dmitry ; Olsson, Pâr ; Bonny, Giovanni. / Simulation of displacement cascades in Fe90Cr10 using a two band model potential. In: Journal of Nuclear Materials. 2008 ; Vol. 372, No. 2-3. pp. 312-317.

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@article{5e881905b72a4f4ca9998f9ffba65976,
title = "Simulation of displacement cascades in Fe90Cr10 using a two band model potential",
abstract = "Molecular dynamics (MD) simulations of displacement cascades, with recoil energies up to 50 keV, have been performed in Fe90Cr10 and Fe using a recently developed two band embedded atomic model (2BM) potential that correctly describes the mixing enthalpy and the binding energy of the mixed dumbbell configurations. Comparisons between results obtained with the 2BM potential fitted to different data sets, a one band model (1BM), and another existing FeCr-potential previously used for similar calculations were done, showing differences in the vacancy clustered fraction and the Cr content in interstitials predicted by the potentials. The 2BM potential resulted in roughly the same concentration of Cr in interstitial positions as in the matrix, and the 1BM, which incorrectly predicts a positive heat of mixing, predicted even smaller concentrations. The calculated short range order parameter is around zero for the 2BM, and takes positive values within the 1BM, as expected from the mixing enthalpies.",
keywords = "displacement cascades, molecular dynamics, computer simulation, FeCr alloys",
author = "Carolina Bj{\"o}rkas and Kai Nordlund and Lorenzo Malerba and Dmitry Terentyev and P{\^a}r Olsson and Giovanni Bonny",
note = "Score = 10",
year = "2008",
month = "1",
doi = "10.1016/j.jnucmat.2007.03.265",
language = "English",
volume = "372",
pages = "312--317",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "2-3",

}

RIS - Download

TY - JOUR

T1 - Simulation of displacement cascades in Fe90Cr10 using a two band model potential

AU - Björkas, Carolina

AU - Nordlund, Kai

AU - Malerba, Lorenzo

AU - Terentyev, Dmitry

AU - Olsson, Pâr

A2 - Bonny, Giovanni

N1 - Score = 10

PY - 2008/1

Y1 - 2008/1

N2 - Molecular dynamics (MD) simulations of displacement cascades, with recoil energies up to 50 keV, have been performed in Fe90Cr10 and Fe using a recently developed two band embedded atomic model (2BM) potential that correctly describes the mixing enthalpy and the binding energy of the mixed dumbbell configurations. Comparisons between results obtained with the 2BM potential fitted to different data sets, a one band model (1BM), and another existing FeCr-potential previously used for similar calculations were done, showing differences in the vacancy clustered fraction and the Cr content in interstitials predicted by the potentials. The 2BM potential resulted in roughly the same concentration of Cr in interstitial positions as in the matrix, and the 1BM, which incorrectly predicts a positive heat of mixing, predicted even smaller concentrations. The calculated short range order parameter is around zero for the 2BM, and takes positive values within the 1BM, as expected from the mixing enthalpies.

AB - Molecular dynamics (MD) simulations of displacement cascades, with recoil energies up to 50 keV, have been performed in Fe90Cr10 and Fe using a recently developed two band embedded atomic model (2BM) potential that correctly describes the mixing enthalpy and the binding energy of the mixed dumbbell configurations. Comparisons between results obtained with the 2BM potential fitted to different data sets, a one band model (1BM), and another existing FeCr-potential previously used for similar calculations were done, showing differences in the vacancy clustered fraction and the Cr content in interstitials predicted by the potentials. The 2BM potential resulted in roughly the same concentration of Cr in interstitial positions as in the matrix, and the 1BM, which incorrectly predicts a positive heat of mixing, predicted even smaller concentrations. The calculated short range order parameter is around zero for the 2BM, and takes positive values within the 1BM, as expected from the mixing enthalpies.

KW - displacement cascades

KW - molecular dynamics

KW - computer simulation

KW - FeCr alloys

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_86522

UR - http://knowledgecentre.sckcen.be/so2/bibref/4793

U2 - 10.1016/j.jnucmat.2007.03.265

DO - 10.1016/j.jnucmat.2007.03.265

M3 - Article

VL - 372

SP - 312

EP - 317

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 2-3

ER -

ID: 363871