Related Experiment Video
Updated: Apr 3, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Efficient approach to the free energy of crystals via Monte Carlo simulations
1Departamento de Física Teórica de la Materia Condensada and Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid, E-28049, Madrid, Spain.
Abstract:
We present a general approach to compute the absolute free energy of a system of particles with constrained center of mass based on the Monte Carlo thermodynamic coupling integral method. The version of the Frenkel-Ladd approach [J. Chem. Phys. 81, 3188 (1984)]JCPSA60021-960610.1063/1.448024, which uses a harmonic coupling potential, is recovered. Also, we propose a different choice, based on one-particle square-well coupling potentials, which is much simpler, more accurate, and free from some of the difficulties of the Frenkel-Ladd method. We apply our approach to hard spheres and compare with the standard harmonic method.
Related Concept Videos
Determination of Crystal Structures
Recrystallization: Solid–Solution Equilibria
Crystal Growth: Principles of Crystallization
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
Phase Transitions: Melting and Freezing
Trends in Lattice Energy: Ion Size and Charge
The Born-Haber Cycle

