DOI: 10.1063/1.2124667. On fitting a gold embedded atom method potential using the force matching method

On fitting a gold embedded atom method potential using the force matching method

10.1063/1.2124667

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We fit a new gold embedded atom method (EAM) potential using an improved force matching methodology which included fitting to high-temperature solid lattice constants and liquid densities. The new potential shows a good overall improvement in agreement to the experimental lattice constants, elastic constants, stacking fault energy, radial distribution function, and fcc/hcp/bcc lattice energy differences over previous potentials by Foiles, Baskes, and Daw (FBD) [Phys. Rev. B 33, 7983 (1986)] Johnson [Phys. Rev. B 37, 3924 (1988)], and the glue model potential by Ercolessi et al. [Philos. Mag. A 50, 213 (1988)]. Surface energy was improved slightly as compared to potentials by FBD and Johnson but as a result vacancy formation energy is slightly inferior as compared to the same potentials. The results obtained here for gold suggest for other metal species that further overall improvements in potentials may still be possible within the EAM framework with an improved fitting methodology. On the other hand, we also explore the limitations of the EAM framework by attempting a brute force fit to all properties exactly which was found to be unsuccessful. The main conflict in such a brute force fit was between the surface energy and the liquid lattice constant where both could not be fitted identically. By intentionally using a very large number of spline sections for the pair potential, electron-density function, and embedding energy function, we eliminated a lack of functional freedom as a possible cause of this conflict and hence can conclude that it must result from a fundamental limitation in the EAM framework.

Bibliography

Grochola, G., Russo, S. P., & Snook, I. K. (2005). On fitting a gold embedded atom method potential using the force matching method. The Journal of Chemical Physics, 123(20).

Authors 3

Gregory Grochola (first)
Salvy P. Russo (additional)
Ian K. Snook (additional)

References 28 Referenced 247

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10.1103/PhysRevB.33.7983 / Phys. Rev. B (1986)
{'key': '2023073102255497700_c7a'}
10.1103/PhysRevB.37.3924 / Phys. Rev. B (1988)
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{'first-page': '648', 'volume-title': 'A Handbook of Lattice Spacings and Structures of Metals and Alloys', 'year': '1967', 'key': '2023073102255497700_c23'} / A Handbook of Lattice Spacings and Structures of Metals and Alloys (1967)
{'edition': '2nd ed.', 'volume-title': 'Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook', 'year': '1971', 'key': '2023073102255497700_c24'} / Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook (1971)
10.1016/0039-6028(77)90442-3 / Surf. Sci. (1977)
10.1016/0022-3115(78)90247-7 / J. Nucl. Mater. (1978)
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{'volume-title': 'Theory of Dislocations', 'year': '1982', 'key': '2023073102255497700_c28'} / Theory of Dislocations (1982)
10.1080/01418610010002790 / Philos. Mag. A (2001)
10.1016/0364-5916(91)90030-N / CALPHAD: Comput. Coupling Phase Diagrams Thermochem. (1991)
{'volume-title': 'Structure of Non-Crystalline Materials', 'year': '1980', 'key': '2023073102255497700_c31'} / Structure of Non-Crystalline Materials (1980)

Dates

Type	When
Created	19 years, 9 months ago (Nov. 22, 2005, 6:02 p.m.)
Deposited	2 years ago (July 30, 2023, 10:26 p.m.)
Indexed	3 weeks, 4 days ago (July 30, 2025, 6:45 a.m.)
Issued	19 years, 9 months ago (Nov. 22, 2005)
Published	19 years, 9 months ago (Nov. 22, 2005)
Published Online	19 years, 8 months ago (Nov. 28, 2005)
Published Print	19 years, 9 months ago (Nov. 22, 2005)

Funders 0

None

BibTeX

@article{Grochola_2005, title={On fitting a gold embedded atom method potential using the force matching method}, volume={123}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2124667}, DOI={10.1063/1.2124667}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Grochola, Gregory and Russo, Salvy P. and Snook, Ian K.}, year={2005}, month=nov }

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