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Evaluation of free energy differences between crystalline phases using the lattice-switch Monte Carlo method

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Original languageEnglish
Title of host publicationHIGH-PRESSURE MATERIALS RESEARCH
EditorsRM Wentzcovitch, RJ Hemley, WJ Nellis, PY Yu
Place of PublicationWARRENDALE
PublisherMaterials Research Society
Pages253-264
Number of pages12
ISBN (Print)1-55899-404-1
StatePublished - 1998
EventMaterials-Research-Society Symposium on High-Pressure Materials Research - BOSTON, Morocco
Duration: 1 Dec 19974 Dec 1997

Publication series

NameMATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS
PublisherMATERIALS RESEARCH SOCIETY
Volume499
ISSN (Print)0272-9172

Conference

ConferenceMaterials-Research-Society Symposium on High-Pressure Materials Research
CountryMorocco
Period1/12/974/12/97

Abstract

A new method [1] of calculating the free energy difference between two crystalline structures is presented. The method involves a single simulation which repeatedly transforms the system between the two crystal phases. Since the configurations of both structures are sampled within a single Monte Carlo process, the difference between their free energies can be evaluated directly from the ratio of the measured probabilities of each. Compared with traditional techniques, the method is most advantageous when applied to highly anharmonic systems. To illustrate the method, an application to the free energy difference between the fee and hcp structures of hard spheres is described.

Event

ID: 18704792