Review of the Frenkel�Ladd technique for computing free energies of crystalline solids

Reddy Addula, RK and Veesam, SK and Punnathanam, SN (2020) Review of the Frenkel�Ladd technique for computing free energies of crystalline solids. In: Molecular Simulation . (In Press)

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Abstract

The Frenkel�Ladd technique, since its development in 1984, is a powerful and popular method for computing free energies of crystalline solid phases. While the original paper by Frenkel and Ladd computed free energy of face-centred cubic solid made up of hard spheres, the technique has been progressively refined and applied to compute free energies of a variety of systems including Lennard�Jones solid, metals, colloidal systems, molecular solids, etc. Recent articles have shown how the computations can be carried out using popular molecular dynamics packages such as LAMMPS and GROMACS. In this article, we review the original and all the subsequent developments of the Frenkel�Ladd technique and present various expressions in a uniform and consistent manner. © 2020, © 2020 Informa UK Limited, trading as Taylor & Francis Group.

Item Type:	Journal Article
Publication:	Molecular Simulation
Publisher:	Taylor and Francis Ltd.
Additional Information:	Copy right for this article belongs to Taylor and Francis Ltd.
Keywords:	Free energy; Molecular dynamics, Colloidal system; Crystalline solids; Face-centred cubic; Gromacs; Hard spheres; Molecular solid, Sols
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	11 Nov 2020 07:33
Last Modified:	11 Nov 2020 07:33
URI:	http://eprints.iisc.ac.in/id/eprint/65994

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