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

• Autores: Bonny, G.; Pasianot, Roberto Cesar
• Año de publicación: 2010
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: GAUGE TRANSFORMATIONS; MANY-BODY POTENTIALS; MULTI-COMPONENT ALLOYS
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

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.
Fil: Bonny, G.. Nuclear Materials Science Institute; Bélgica
Fil: Pasianot, Roberto Cesar. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina