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A theoretical investigation of mixing thermodynamics, age-hardening potential, and electronic structure of ternary (M1-xMxB2)-M-1-B-2 alloys with AlB2 type structure
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5571-0814
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
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2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5Article in journal (Refereed) Published
Abstract [en]

Transition metal diborides are ceramic materials with potential applications as hard protective thin films and electrical contact materials. We investigate the possibility to obtain age hardening through isostructural clustering, including spinodal decomposition, or ordering-induced precipitation in ternary diboride alloys. By means of first-principles mixing thermodynamics calculations, 45 ternary (M1-xMxB2)-M-1-B-2 alloys comprising (MB2)-B-i (M-i = Mg, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta) with AlB2 type structure are studied. In particular Al1-xTixB2 is found to be of interest for coherent isostructural decomposition with a strong driving force for phase separation, while having almost concentration independent a and c lattice parameters. The results are explained by revealing the nature of the electronic structure in these alloys, and in particular, the origin of the pseudogap at E-F in TiB2, ZrB2, and HfB2.

Place, publisher, year, edition, pages
Nature Publishing Group: Open Access Journals - Option C / Nature Publishing Group , 2015. Vol. 5
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Physical Sciences
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URN: urn:nbn:se:liu:diva-119589DOI: 10.1038/srep09888ISI: 000355215100001PubMedID: 25970763OAI: oai:DiVA.org:liu-119589DiVA: diva2:825126
Note

Funding Agencies|Swedish Research Council (VR) [621-2011-4417, 621-2011-4249]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; Knut and Alice Wallenberg Foundation; ERC [258509]

Available from: 2015-06-23 Created: 2015-06-22 Last updated: 2017-12-04

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Alling, BjörnHögberg, HansArmiento, RickardRosén, JohannaHultman, Lars

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