DOI: 10.1063/1.447498. Inherent structures and distribution functions for liquids that freeze into bcc crystals

Inherent structures and distribution functions for liquids that freeze into bcc crystals

10.1063/1.447498

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The collection of potential energy minima in a condensed phase determines its inherent packing structures. We have examined these inherent structures for a simple model substance which (like Na) freezes into a bcc crystal. Molecular dynamics trajectories at several different temperatures were periodically sampled, and each of the configurations was ‘‘quenched’’ by a steepest-descent construction into a nearby potential energy minimum. The resulting collections of inherent structures possess quenched pair correlation functions that are nearly independent of the initial-state temperature, provided the latter correspond to fluid states. Attempts to reconstitute the equilibrium pair correlation functions by thermally broadening the quenched versions, using harmonic Einstein or Debye vibrational approximations, were clear failures. Evidently the true broadening phenomenon entails substantial anharmonicity.

Bibliography

Weber, T. A., & Stillinger, F. H. (1984). Inherent structures and distribution functions for liquids that freeze into bcc crystals. The Journal of Chemical Physics, 81(11), 5089â5094.

Authors 2

Thomas A. Weber (first)
Frank H. Stillinger (additional)

References 11 Referenced 56

{'key': '2024021001300198700_r1', 'first-page': '159', 'volume': '3A', 'year': '1981', 'journal-title': 'Kinam'} / Kinam (1981)
10.1103/PhysRevA.25.978 / Phys. Rev. A (1982)
10.1021/j100238a027 / J. Phys. Chem. (1983)
10.1103/PhysRevA.28.2408 / Phys. Rev. A (1983)
10.1063/1.447072 / J. Chem. Phys. (1984)
10.1063/1.447223 / J. Chem. Phys. (1984)
10.1063/1.447499 / J. Chem. Phys. (1984)
{'key': '2024021001300198700_r8'}
{'key': '2024021001300198700_r9'}
{'key': '2024021001300198700_r10'}
10.1126/science.225.4666.983 / Science (1984)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:43 p.m.)
Indexed	11 months, 3 weeks ago (Sept. 1, 2024, 9:06 p.m.)
Issued	40 years, 8 months ago (Dec. 1, 1984)
Published	40 years, 8 months ago (Dec. 1, 1984)
Published Print	40 years, 8 months ago (Dec. 1, 1984)

Funders 0

None

BibTeX

@article{Weber_1984, title={Inherent structures and distribution functions for liquids that freeze into bcc crystals}, volume={81}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.447498}, DOI={10.1063/1.447498}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Weber, Thomas A. and Stillinger, Frank H.}, year={1984}, month=dec, pages={5089–5094} }

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