Gauge transformations to combine multi-component many-body interatomic potentials

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 -