Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/244345
Type: Artigo
Title: Nonequilibrium free-energy calculation of solids using LAMMPS
Author: Freitas, Rodrigo
Asta, Mark
Koning, Maurice de
Abstract: 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.
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.
Subject: Cálculos de energia livre, Dinâmica molecular, Processos irreversíveis
Country: Holanda
Editor: Elsevier
Citation: Nonequilibrium Free-energy Calculation Of Solids Using Lammps. Elsevier Science Bv, v. 112, p. 333-341 FEB-2016.
Rights: fechado
Identifier DOI: 10.1016/j.commatsci.2015.10.050
Address: https://www.sciencedirect.com/science/article/pii/S0927025615007089
Date Issue: 2016
Appears in Collections:IFGW - Artigos e Outros Documentos

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