Comparative atomistic study of the structure of grain boundaries in tungsten

A. Marinopoulos, M. Sob, V. Vitek, A. E. Carlsson

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Most atomistic studies of grain boundaries have been carried out using central forces to describe atomic interactions. However, in transition metals with unfilled d-bands the angular dependence of interatomic forces may be important. The purpose of this paper is to investigate the significance of angular forces in the case of Tungsten. The calculations have been performed for the Σ5(210) symmetrical tilt grain boundary using two alternate approaches. First are the central-force many-body potentials of the Finnis-Sinclair type. The second are the angular dependent potentials obtained via a moment analysis of the electronic density of states. The results of these two approaches are compared by analyzing the boundary structures, the relative displacements of the adjoining grains and the expansion. Differences in structural characteristics are discussed in terms of the effect of angular forces.

Original languageEnglish
Title of host publicationMaterials Theory and Modelling
PublisherPubl by Materials Research Society
Number of pages6
ISBN (Print)1558991867
StatePublished - 1993
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: Nov 30 1992Dec 3 1992

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


ConferenceProceedings of the Materials Research Society Symposium
CityBoston, MA, USA


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