| Grant number: | 18/23172-5 |
| Support Opportunities: | Regular Research Grants |
| Start date: | May 01, 2019 |
| End date: | April 30, 2020 |
| Field of knowledge: | Engineering - Materials and Metallurgical Engineering - Physical Metallurgy |
| Principal Investigator: | Roberto Gomes de Aguiar Veiga |
| Grantee: | Roberto Gomes de Aguiar Veiga |
| Host Institution: | Centro de Engenharia, Modelagem e Ciências Sociais Aplicadas (CECS). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil |
Abstract
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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