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Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Mat Ctr Leoben Forsch GmbH, Austria.
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2016 (English)In: INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, ISSN 0263-4368, Vol. 60, 75-81 p.Article in journal (Refereed) Published
Abstract [en]

The influence of all transition element dopants on grain boundary (GB) cohesion in both W and Mo is investigated by means of high throughput density functional theory (DFT) calculations. We present site specific segregation energies to GBs and free surfaces (FS) of W and Mo and evaluate the strength of embrittlement of the individual solutes. The segregation properties for a consistent set of solutes allow an unprecedented comparison to previous DFT data and phenomenological models for segregation. Our OFT data show that the trends are very similar in W and Mo for the different solutes, while the comparison with available phenomenological models highlights the limits of band-filling and elastic models for GB segregation and strengthening.

Place, publisher, year, edition, pages
2016. Vol. 60, 75-81 p.
Keyword [en]
DFT, GB cohesion, Segregation, Transition elements
National Category
Metallurgy and Metallic Materials
URN: urn:nbn:se:kth:diva-192964DOI: 10.1016/j.ijrmhm.2016.07.003ISI: 000382272400009ScopusID: 2-s2.0-84978796138OAI: diva2:1010285

QC 20161003

Available from: 2016-10-03 Created: 2016-09-23 Last updated: 2016-10-03Bibliographically approved

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Ruban, Andrei
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