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Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system

Juslin, N. and Erhart, P. and Traskelin, P. and Nord, J. and Henriksson, K. O. E. and Nordlund, K. and Salonen, E. and Albe, K. (2005):
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system.
In: J. Appl. Phys., American Institute of Physics, pp. 123520-1, 98, (12), ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v98/i12/p123520_s1],
[Article]

Abstract

A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W-C-H. The model combines Brenner's hydrocarbon potential with parameter sets for W-W, W-C, and W-H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W-H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides. (c) American Institute of Physics.

Item Type: Article
Erschienen: 2005
Creators: Juslin, N. and Erhart, P. and Traskelin, P. and Nord, J. and Henriksson, K. O. E. and Nordlund, K. and Salonen, E. and Albe, K.
Title: Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system
Language: English
Abstract:

A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W-C-H. The model combines Brenner's hydrocarbon potential with parameter sets for W-W, W-C, and W-H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W-H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides. (c) American Institute of Physics.

Journal or Publication Title: J. Appl. Phys.
Volume: 98
Number: 12
Publisher: American Institute of Physics
Uncontrolled Keywords: tungsten compounds, potential energy functions, bonds (chemical), crystal defects, melting, crystal structure
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 28 Feb 2012 14:16
Official URL: http://jap.aip.org/resource/1/japiau/v98/i12/p123520_s1
Additional Information:

SFB 595 C2

Identification Number: doi:10.1063/1.2149492
Related URLs:
Funders: The research was supported by Association EURATOM/ TEKES under the FUSION programme., This joint study was made possible by the support of the Academy of Finland �Project No. 204461� and the German foreign exchange service �DAAD� through a bilateral travel program, and was also partly supported by Academy of Finland under Project No.205729
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