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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Nonequilibrium free-energy calculation of solids using LAMMPS

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Autor(es):
Freitas, Rodrigo [1] ; Asta, Mark [1] ; de Koning, Maurice [2]
Número total de Autores: 3
Afiliação do(s) autor(es):
[1] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 - USA
[2] Univ Estadual Campinas, UNICAMP, Inst Fis Gleb Wataghin, Campinas, SP - Brazil
Número total de Afiliações: 2
Tipo de documento: Artigo Científico
Fonte: COMPUTATIONAL MATERIALS SCIENCE; v. 112, n. A, p. 333-341, FEB 2016.
Citações Web of Science: 37
Resumo

This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and often present superior efficiency. Here we describe the implementation in the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code of two specific nonequilibrium processes that allow the calculation of the free-energy difference between two different system Hamiltonians as well as the free-energy temperature dependence of a given Hamiltonian, respectively. The theory behind the methods is summarized, and we describe (including fragments of LAMMPS scripts) how the process parameters should be selected to obtain the best-possible efficiency in the calculations of free energies using nonequilibrium MD simulations. As an example of the application of the methods we present results related to polymorphic transitions for a classical potential model of iron. (C) 2015 Elsevier B.V. All rights reserved. (AU)

Processo FAPESP: 10/13902-4 - Estudo de Transições de Fase Martensíticas em Ligas Metálicas
Beneficiário:Rodrigo Moura Freitas
Linha de fomento: Bolsas no Brasil - Mestrado