Research output: Contribution to journal › Article
Benchmarking FeCr empirical potentials against density functional theory data. / Klaver, Peter; Bonny, Giovanni; Olsson, Pär; Terentyev, Dmitry; Malerba, Lorenzo (Peer reviewer).
In: Modelling and Simulation in Materials Science and Engineering, Vol. 18, No. 7, 24.08.2010, p. 075004-075004.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Benchmarking FeCr empirical potentials against density functional theory data
AU - Klaver, Peter
AU - Bonny, Giovanni
AU - Olsson, Pär
AU - Terentyev, Dmitry
A2 - Malerba, Lorenzo
N1 - Score = 10
PY - 2010/8/24
Y1 - 2010/8/24
N2 - Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling.
AB - Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling.
KW - Atomistic Simulation
KW - Interatomic Potential
KW - Density Functional Theory
KW - FeCr Alloy
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_107589
UR - http://knowledgecentre.sckcen.be/so2/bibref/7177
U2 - 10.1088/0965-0393/18/7/075004
DO - 10.1088/0965-0393/18/7/075004
M3 - Article
VL - 18
SP - 75004
EP - 75004
JO - Modelling and Simulation in Materials Science and Engineering
JF - Modelling and Simulation in Materials Science and Engineering
SN - 0965-0393
IS - 7
ER -
ID: 293725