Impact of solute-solute interactions on grain boundary segregation and cohesion in molybdenum

Daniel Scheiber, Lorenz Romaner, Reinhard Pippan, and Peter Puschnig
Phys. Rev. Materials 2, 093609 – Published 24 September 2018

Abstract

Understanding the interactions of solutes in a host material is a key factor for successful alloy design. In this work, we focus on the effect of C, B, O, Fe, and Hf interactions in Mo on grain boundary (GB) segregation and cohesion within an ab initio framework. We show that segregation energies reveal only a weak coverage dependence for the interstitial solutes while for substitutionals a pronounced minimum occurs at 1 ML coverage. For Fe, segregation energies remain negative up to very high coverages of up to 8 ML, which correspond to thick segregation films whose geometric structure and magnetic properties are explored. As a next step we evaluate the binding energy for different solute combinations and show that interactions are mainly repulsive at the GB, while strong attractive interactions occur in the bulk. Origins for this phenomena are discussed and cosegregation energies are extracted for different scenarios. The coverage dependence on cohesion is nearly linear for all investigated solutes and increases for all solutes except for O and Hf.

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  • Received 20 April 2018
  • Revised 16 August 2018

DOI:https://doi.org/10.1103/PhysRevMaterials.2.093609

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Daniel Scheiber* and Lorenz Romaner

  • Materials Center Leoben Forschung GmbH (MCL), Roseggerstrasse 12, 8700 Leoben, Austria

Reinhard Pippan

  • Erich Schmid Institut of Materials Science, Austrian Academy of Sciences, Jahnstrasse 12, 8700 Leoben, Austria

Peter Puschnig

  • University of Graz, Institute of Physics, NAWI Graz, Universitätsplatz 5, 8010 Graz, Austria

  • *daniel.scheiber@mcl.at

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Issue

Vol. 2, Iss. 9 — September 2018

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