Intergranular fracture of tungsten containing phosphorus impurities: A first principles investigation

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Intergranular fracture of tungsten containing phosphorus impurities: A first principles investigation

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Publication Article, peer reviewed scientific
Title Intergranular fracture of tungsten containing phosphorus impurities: A first principles investigation
Author Olsson, Pär ; Blomqvist, Jacob
Date 2017
English abstract
In the present work we have studied the influence of phosphorus impurities on the grain boundary strength of tungsten by means of quantum mechanical calculations based on density functional theory. As model grain boundary we consider the high angle configuration. The results show that by the introduction of a clean (i.e. impurity free) grain boundary in the bulk, the strength and peak stress of the cohesive zone are reduced and they are further reduced by the introduction of impurities. This effect can be attributed to the formation of polar bonds between W and P, which leads to a weakening of the interface. Based on a thermodynamic analysis of the cohesive zone during the straining we find that diffusion of impurities may occur to retain thermodynamic equilibrium for constant chemical potential. This contributes to the gradual reduction of the peak stress related to fracture, which can contribute to diffusion driven delayed cracking, even when subjected to static loads.
DOI https://doi.org/10.1016/j.commatsci.2017.08.018 (link to publisher's fulltext.)
Publisher Elsevier
Host/Issue Computational Materials Science;
Volume 139
ISSN 0927-0256
Pages 368-378
Language eng (iso)
Subject Tungsten
Grain boundary
Phosphorus
Density functional theory
Sciences
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/23298 Permalink to this page
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