TY - JOUR
T1 - Many-body central force potentials for tungsten
AU - Bonny, Giovanni
AU - Terentyev, Dmitry
AU - Bakaev, Alexander
AU - Grigorev, Petr
AU - Van Neck, Dimitri
A2 - Malerba, Lorenzo
N1 - Score = 10
PY - 2014/6/23
Y1 - 2014/6/23
N2 - Tungsten and tungsten-based alloys are the primary candidate materials for
plasma facing components in fusion reactors. The exposure to high-energy
radiation, however, severely degrades the performance and lifetime limits of
the in-vessel components. In an effort to better understand the mechanisms
driving the materials’ degradation at the atomic level, large-scale atomistic
simulations are performed to complement experimental investigations. At the
core of such simulations lies the interatomic potential, on which all subsequent
results hinge. In this work we review 19 central force many-body potentials
and benchmark their performance against experiments and density functional
theory (DFT) calculations. The presented results serve as an initial guide and
reference list for both the modelling of atomically-driven phenomena in bcc
tungsten, and the further development of its potentials.
AB - Tungsten and tungsten-based alloys are the primary candidate materials for
plasma facing components in fusion reactors. The exposure to high-energy
radiation, however, severely degrades the performance and lifetime limits of
the in-vessel components. In an effort to better understand the mechanisms
driving the materials’ degradation at the atomic level, large-scale atomistic
simulations are performed to complement experimental investigations. At the
core of such simulations lies the interatomic potential, on which all subsequent
results hinge. In this work we review 19 central force many-body potentials
and benchmark their performance against experiments and density functional
theory (DFT) calculations. The presented results serve as an initial guide and
reference list for both the modelling of atomically-driven phenomena in bcc
tungsten, and the further development of its potentials.
KW - tungsten
KW - interatomic potential
KW - dislocation
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_136483
UR - http://knowledgecentre.sckcen.be/so2/bibref/11728
U2 - 10.1088/0965-0393/22/5/053001
DO - 10.1088/0965-0393/22/5/053001
M3 - Article
SN - 0965-0393
VL - 22
SP - 1
EP - 22
JO - Modelling and Simulation in Materials Science and Engineering
JF - Modelling and Simulation in Materials Science and Engineering
IS - 5
ER -