Solid/liquid cluster recognition in heterogeneous systems

Michael J. Uttormark; Michael O. Thompson; Luis A. BAez; Paulette Clancy

doi:10.1080/08927029308022504

Solid/liquid cluster recognition in heterogeneous systems

Michael J. Uttormark
, Michael O. Thompson
, Luis A. BAez
, Paulette Clancy

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

Criteria are presented which enable the differentiation between the extent of solid-like and liquid-like character in a heterogeneous system on a per atom basis. Such criteria are developed for two different interatomic potentials, the Stillinger-Weber model for group IV semiconductors and the Lennard-Jones model for insulators. For the Stillinger-Weber potential model, three criteria are presented: one based on the coordination number of nearest neighbors, one based on the three-body energy, and one based on the angular positions (spatial arrangements) of neighbors. For the Lennard-Jones model an angular criterion is used. The difficulties associated with the assignation of interfacial atoms (those with partial solid and partial liquid character) are discussed. The effectiveness of these criteria for both models is tested by application to the identification of solid-like nuclei in the melt.

Original language	English
Pages (from-to)	121-144
Number of pages	24
Journal	Molecular Simulation
Volume	11
Issue number	2-4
DOIs	https://doi.org/10.1080/08927029308022504
State	Published - Oct 1 1993
Externally published	Yes

Funding

The authors are pleased to acknowledge the financial support of the National Science Foundation (grant number DMR-8915333), for support of M.J.U. and the study of Stillinger-Weber systems, and funding from the Gas Research Institute (contract number 5091-860-2125), for support of L.A.B. for the Lennard-Jones systems. We are also pleased to acknowledge computer time and the acquisition of an IBM RW6000-530H from the Cornell Materials Science Center, which is supported by the National Science Foundation (grant number DMR-9121654).

Keywords

Clusters
heterogeneous systems

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10.1080/08927029308022504

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title = "Solid/liquid cluster recognition in heterogeneous systems",

abstract = "Criteria are presented which enable the differentiation between the extent of solid-like and liquid-like character in a heterogeneous system on a per atom basis. Such criteria are developed for two different interatomic potentials, the Stillinger-Weber model for group IV semiconductors and the Lennard-Jones model for insulators. For the Stillinger-Weber potential model, three criteria are presented: one based on the coordination number of nearest neighbors, one based on the three-body energy, and one based on the angular positions (spatial arrangements) of neighbors. For the Lennard-Jones model an angular criterion is used. The difficulties associated with the assignation of interfacial atoms (those with partial solid and partial liquid character) are discussed. The effectiveness of these criteria for both models is tested by application to the identification of solid-like nuclei in the melt.",

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AU - Uttormark, Michael J.

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AB - Criteria are presented which enable the differentiation between the extent of solid-like and liquid-like character in a heterogeneous system on a per atom basis. Such criteria are developed for two different interatomic potentials, the Stillinger-Weber model for group IV semiconductors and the Lennard-Jones model for insulators. For the Stillinger-Weber potential model, three criteria are presented: one based on the coordination number of nearest neighbors, one based on the three-body energy, and one based on the angular positions (spatial arrangements) of neighbors. For the Lennard-Jones model an angular criterion is used. The difficulties associated with the assignation of interfacial atoms (those with partial solid and partial liquid character) are discussed. The effectiveness of these criteria for both models is tested by application to the identification of solid-like nuclei in the melt.

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ER -

Solid/liquid cluster recognition in heterogeneous systems

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