Comparison of empirical interatomic potentials for iron applied to radiation damage studies

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Comparison of empirical interatomic potentials for iron applied to radiation damage studies. / Malerba, Lorenzo; et al. ; Terentyev, Dmitry (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 406, No. 1, 10.2010, p. 19-38.

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@article{ad59bf054ca34dedbad58e86c36d0243,
title = "Comparison of empirical interatomic potentials for iron applied to radiation damage studies",
abstract = "The performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them between themselves and with available experimental or, more often, density functional theory data. The quantities chosen for the comparison are of specific interest for radiation damage studies, i.e. they concern mainly properties of point-defects and their clusters, as well as dislocations. For completeness, an earlier, widely used (also within the Project) iron potential is included in the comparison exercise as well. This exercise allows conclusions to be drawn about the reliability of the available potentials, while providing a snapshot of the state-of-the-art concerning fundamental properties of iron, thereby being also useful as a kind of handbook and as a framework for the validation of future semi-empirical interatomic potentials for iron. It is found that Mendelev-type potentials are currently the best choice in order to ‘‘extend density functional theory” to larger scales and this justifies their widespread use, also for the development of iron alloy potentials. However, a fully reliable description of self-interstitial atom clusters and dislocations with interatomic potentials remains largely an elusive objective, that calls for further effort within the concerned scientific community.",
keywords = "interatomic potentials, iron, radiation damage",
author = "Lorenzo Malerba and {et al.} and Dmitry Terentyev",
note = "Score = 10",
year = "2010",
month = "10",
doi = "10.1016/j.jnucmat.2010.05.017",
language = "English",
volume = "406",
pages = "19--38",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "1",

}

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TY - JOUR

T1 - Comparison of empirical interatomic potentials for iron applied to radiation damage studies

AU - Malerba, Lorenzo

AU - et al.

A2 - Terentyev, Dmitry

N1 - Score = 10

PY - 2010/10

Y1 - 2010/10

N2 - The performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them between themselves and with available experimental or, more often, density functional theory data. The quantities chosen for the comparison are of specific interest for radiation damage studies, i.e. they concern mainly properties of point-defects and their clusters, as well as dislocations. For completeness, an earlier, widely used (also within the Project) iron potential is included in the comparison exercise as well. This exercise allows conclusions to be drawn about the reliability of the available potentials, while providing a snapshot of the state-of-the-art concerning fundamental properties of iron, thereby being also useful as a kind of handbook and as a framework for the validation of future semi-empirical interatomic potentials for iron. It is found that Mendelev-type potentials are currently the best choice in order to ‘‘extend density functional theory” to larger scales and this justifies their widespread use, also for the development of iron alloy potentials. However, a fully reliable description of self-interstitial atom clusters and dislocations with interatomic potentials remains largely an elusive objective, that calls for further effort within the concerned scientific community.

AB - The performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them between themselves and with available experimental or, more often, density functional theory data. The quantities chosen for the comparison are of specific interest for radiation damage studies, i.e. they concern mainly properties of point-defects and their clusters, as well as dislocations. For completeness, an earlier, widely used (also within the Project) iron potential is included in the comparison exercise as well. This exercise allows conclusions to be drawn about the reliability of the available potentials, while providing a snapshot of the state-of-the-art concerning fundamental properties of iron, thereby being also useful as a kind of handbook and as a framework for the validation of future semi-empirical interatomic potentials for iron. It is found that Mendelev-type potentials are currently the best choice in order to ‘‘extend density functional theory” to larger scales and this justifies their widespread use, also for the development of iron alloy potentials. However, a fully reliable description of self-interstitial atom clusters and dislocations with interatomic potentials remains largely an elusive objective, that calls for further effort within the concerned scientific community.

KW - interatomic potentials

KW - iron

KW - radiation damage

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_108418

UR - http://knowledgecentre.sckcen.be/so2/bibref/7242

U2 - 10.1016/j.jnucmat.2010.05.017

DO - 10.1016/j.jnucmat.2010.05.017

M3 - Article

VL - 406

SP - 19

EP - 38

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1

ER -

ID: 64787