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Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon

Albe, K. and Nordlund, K. and Averback, R. S. (2002):
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon.
In: Phys. Rev. B, American Physical Society, pp. 195124-1, 65, (19), [Online-Edition: http://prb.aps.org/abstract/PRB/v65/i19/e195124],
[Article]

Abstract

We propose an analytical interatomic potential for modeling platinum, carbon, and the platinum-carbon interaction using a single functional form. The ansatz chosen for this potential makes use of the fact that chemical bonding in both covalent systems and d-transition metals can be described in terms of the Pauling bond order. By adopting Brenner's original bond-order potential for carbon {\}Phys. Rev. B 42, 9458 (1990) we devise an analytical expression that has an equivalent form for describing the C-C/Pt-Pt/Pt-C interactions. It resembles, in the case of the pure metal interaction, an embedded-atom scheme, but includes angularity. The potential consequently provides an excellent description of the properties of Pt including the elastic anisotropy ratio. The parameters for both the Pt-Pt interaction and the Pt-C interaction are systematically adjusted using a combination of experimental and theoretical data, the latter being generated by total-energy calculations based on density-functional theory. This approach offers good chemical accuracy in describing all types of interactions, and has a wide applicability for modeling metal-semiconductor systems.

Item Type: Article
Erschienen: 2002
Creators: Albe, K. and Nordlund, K. and Averback, R. S.
Title: Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon
Language: English
Abstract:

We propose an analytical interatomic potential for modeling platinum, carbon, and the platinum-carbon interaction using a single functional form. The ansatz chosen for this potential makes use of the fact that chemical bonding in both covalent systems and d-transition metals can be described in terms of the Pauling bond order. By adopting Brenner's original bond-order potential for carbon {\}Phys. Rev. B 42, 9458 (1990) we devise an analytical expression that has an equivalent form for describing the C-C/Pt-Pt/Pt-C interactions. It resembles, in the case of the pure metal interaction, an embedded-atom scheme, but includes angularity. The potential consequently provides an excellent description of the properties of Pt including the elastic anisotropy ratio. The parameters for both the Pt-Pt interaction and the Pt-C interaction are systematically adjusted using a combination of experimental and theoretical data, the latter being generated by total-energy calculations based on density-functional theory. This approach offers good chemical accuracy in describing all types of interactions, and has a wide applicability for modeling metal-semiconductor systems.

Journal or Publication Title: Phys. Rev. B
Volume: 65
Number: 19
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 02 Mar 2012 12:43
Official URL: http://prb.aps.org/abstract/PRB/v65/i19/e195124
Identification Number: doi:10.1103/PhysRevB.65.195124
Funders: This work was supported by the U.S. Department of Energy through the University of California under Subcontract No. B341494 and by the U.S. Department of Energy, Basic Energy Sciences, under Grant No. DEFG02-96ER45439., Grants of computing time from National Computational Science Alliance at UIUC and the National Energy Research Supercomputer Center are gratefully acknowledged.
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