Journal
SCRIPTA MATERIALIA
Volume 66, Issue 8, Pages 558-561Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2012.01.002
Keywords
Grain boundary cohesion; Tungsten alloys; First-principles electron theory; Transition metals
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Funding
- US Department of Energy, Office of Fusion Energy Sciences [DE-AC06-76RLO 1830]
- Department of Energy's Office of Biological and Environmental Research
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The cohesion effect of transition metals on W grain boundaries (GBs) was studied via first-principles calculations. Systematic d-band filling for a given atomic environment results in trends of cleavage energy as a function of the solute's electronic valence across different GB sites. Various solutes were found to strengthen the GB. Furthermore, lower- and higher-valence elements enhance cohesion at different positions. This suggests that employing both lower-valence (Hf, Ta, Nb) and higher-valence solutes (Re, Os, Ru) may further increase intergranular cohesion. Published by Elsevier Ltd. on behalf of Acta Materialia Inc.
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