TY - JOUR
T1 - Gauge transformations to combine multi-component many-body interatomic potentials
AU - Bonny, Giovanni
AU - Pasianot, Roberto
A2 - Malerba, Lorenzo
N1 - Score = 10
PY - 2010/4/23
Y1 - 2010/4/23
N2 - Many-body interatomic potentials play an important role in atomistic
modelling of materials. For pure elements it is known that there exist gauge
transformations that can change the form of the potential functions
without modifying its properties. These same transformations, however,
fail when applied to alloys. Even though different research groups may use
the same potentials to describe pure elements, the gauges employed for
fitting alloys will generally be different. In this scenario, it is a priori
impossible to merge them into one potential describing the combined
system, and thus no advantage is taken from state-of-the-art developments
in the literature. Here, we generalise the gauge transformations applied
to pure species in order to leave the properties of alloys invariant. Based
on these transformations, a strategy to merge potentials developed within
different gauges is presented, aiming at the description of the combined
system. Advantage of existing state-of-the-art potentials is so taken,
thus focusing the efforts on fitting only the missing interactions. Such
a procedure constitutes a helpful tool for the development of potentials
targeted to alloys of increased complexity, while maintaining the description
quality of their constituents.
AB - Many-body interatomic potentials play an important role in atomistic
modelling of materials. For pure elements it is known that there exist gauge
transformations that can change the form of the potential functions
without modifying its properties. These same transformations, however,
fail when applied to alloys. Even though different research groups may use
the same potentials to describe pure elements, the gauges employed for
fitting alloys will generally be different. In this scenario, it is a priori
impossible to merge them into one potential describing the combined
system, and thus no advantage is taken from state-of-the-art developments
in the literature. Here, we generalise the gauge transformations applied
to pure species in order to leave the properties of alloys invariant. Based
on these transformations, a strategy to merge potentials developed within
different gauges is presented, aiming at the description of the combined
system. Advantage of existing state-of-the-art potentials is so taken,
thus focusing the efforts on fitting only the missing interactions. Such
a procedure constitutes a helpful tool for the development of potentials
targeted to alloys of increased complexity, while maintaining the description
quality of their constituents.
KW - gauge transformations
KW - many-body potentials
KW - multi-component alloys
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_106387
UR - http://knowledgecentre.sckcen.be/so2/bibref/7029
U2 - 10.1080/09500839.2010.481268
DO - 10.1080/09500839.2010.481268
M3 - Article
VL - 90
SP - 559
EP - 563
JO - Philosophical Magazine Letters
JF - Philosophical Magazine Letters
SN - 0950-0839
IS - 8
ER -