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Development of empirical potentials for computer simulations of materials


Atomistic simulations of materials (e.g., molecular dynamics and Monte Carlo) for systems with thousands or even millions of atoms need the interactions of the atoms be described by means of simple analystical functions. Those so-calledinteratomic potentials (or force fields) replace the computationally expensive solution of Schroedinger's equation for the description of atomic bonding. The development of reliable interatomic potentials is therefore a crucial task and, indeed, the lack of them for a lot of materials of great interest represents a seriousdrawback and an important limitation for the advance of this kind of simulation. The main goal of this project is to finish the development of a computer code that employs the simulated annealing algorithm for obtaining interatomic potentialsfrom first principles reference data. Subsequently, it will be used to obtain interatomic potentials for the materials of interest in the research line of the proposalauthor, with a focus on metals and their alloys. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
LUU, HOANG-THIEN; VEIGA, ROBERTO G. A.; GUNKELMANN, NINA. Atomistic Study of the Role of Defects on alpha -> epsilon Phase Transformations in Iron under Hydrostatic Compression. METALS, v. 9, n. 10, . (18/23172-5)
CANDELA, R.; GELIN, S.; MOUSSEAU, N.; VEIGA, R. G. A.; DOMAIN, C.; PEREZ, M.; BECQUART, C. S.. Investigating the kinetics of the formation of a C Cottrell atmosphere around a screw dislocation in bcc iron: a mixed-lattice atomistic kinetic Monte-Carlo analysis. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 33, n. 6, . (18/23172-5)
TERCINI, MARCELA; DE AGUIAR VEIGA, ROBERTO GOMES; ZUNIGA, ALEJANDRO. Structural changes and kinetics of shear banding in metallic glass composites. Journal of Alloys and Compounds, v. 819, . (18/23172-5)

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