DOI: 10.1063/1.478103. The melting line of diamond determined via atomistic computer simulations

The melting line of diamond determined via atomistic computer simulations

10.1063/1.478103

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The diamond melting line was determined for a model system based on Brenner’s bond order potential for hydrocarbon systems. The location of this first-order phase boundary was found by a free energy calculation of the diamond and liquid phases, using atomistic simulation methods. The melting line was found to have a positive slope consistent with the present understanding. The location at lower pressure was also consistent with experiment and a number of other theoretical approaches. The slope is found to increase with pressure. The structure of the liquid is examined as a function of density and is suggestive of a liquid–liquid phase boundary.

Bibliography

Glosli, J. N., & Ree, F. H. (1999). The melting line of diamond determined via atomistic computer simulations. The Journal of Chemical Physics, 110(1), 441â446.

Authors 2

James N. Glosli (first)
Francis H. Ree (additional)

References 19 Referenced 35

{'key': '2024021017541540300_r1', 'first-page': '235', 'volume': '45', 'year': '1994', 'journal-title': 'J. Phys.'} / J. Phys. (1994)
10.1016/0008-6223(96)00170-4 / Carbon (1996)
10.1063/1.1733715 / J. Chem. Phys. (1963)
10.1063/1.1733716 / J. Chem. Phys. (1963)
{'key': '2024021017541540300_r5'}
10.1007/BF01184334 / Int. J. Thermophys. (1990)
{'key': '2024021017541540300_r7', 'first-page': '157', 'volume': '22', 'year': '1990', 'journal-title': 'High Temp.-High Press.'} / High Temp.-High Press. (1990)
{'key': '2024021017541540300_r8', 'first-page': '157', 'volume': '13', 'year': '1971', 'journal-title': 'JETP Lett.'} / JETP Lett. (1971)
{'key': '2024021017541540300_r9'}
10.1103/PhysRevLett.79.2474 / Phys. Rev. Lett. (1997)
10.1126/science.250.4987.1547 / Science (1990)
10.1063/1.366989 / J. Appl. Phys. (1998)
{'key': '2024021017541540300_r13'}
10.1103/PhysRevB.52.4138 / Phys. Rev. B (1995)
10.1063/1.438791 / J. Chem. Phys. (1979)
{'key': '2024021017541540300_r16', 'first-page': '607', 'volume': '10', 'year': '1991', 'journal-title': 'High Press. Res.'} / High Press. Res. (1991)
{'key': '2024021017541540300_r17', 'first-page': '370', 'volume': '65', 'year': '1996', 'journal-title': 'AIP Conf. Proc.'} / AIP Conf. Proc. (1996)
10.1103/PhysRevB.42.9458 / Phys. Rev. B (1990)
10.1063/1.1749657 / J. Chem. Phys. (1935)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:20 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 3 p.m.)
Issued	26 years, 8 months ago (Jan. 1, 1999)
Published	26 years, 8 months ago (Jan. 1, 1999)
Published Print	26 years, 8 months ago (Jan. 1, 1999)

Funders 0

None

BibTeX

@article{Glosli_1999, title={The melting line of diamond determined via atomistic computer simulations}, volume={110}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.478103}, DOI={10.1063/1.478103}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Glosli, James N. and Ree, Francis H.}, year={1999}, month=jan, pages={441–446} }

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