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High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Arizona State University.
Lund University.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
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2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 1, 014102- p.Article in journal (Refereed) Published
Abstract [en]

The high-pressure structural behavior of the binary intermetallic compounds CoSn, FeSn, and NiIn with the peculiar void containing CoSn (B35)-type structure has been studied by means of room-temperature diamond anvil cell and high-temperature multianvil experiments, as well as by first-principles calculations. All three compounds remain structurally stable at pressures up to at least 25 GPa, whereas first-principles calculations predict high-pressure structural changes below 20 GPa. A plausible explanation for the discrepancy is that at room temperature, a sizable activation barrier inhibits kinetically the transformation into more close-packed polymorphs. It is supported by our experiments at temperatures around 1000 °C and a pressure of 10 GPa. At these conditions, NiIn transforms into the temperature-quenchable stoichiometric CsCl-type high-pressure phase, which has been predicted in our first-principles calculations. However, CoSn and FeSn decompose into a mixture of compounds richer and poorer in tin, respectively. Nevertheless, it might be possible that lower temperatures and higher pressures may afford theoretically predicted polymorphs. In particular, a phase transformation to the FeSi-type structure predicted for CoSn is of interest as materials with the FeSi-type structure are known for unusual thermal and transport properties.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi , 2008. Vol. 77, no 1, 014102- p.
Keyword [en]
ab initio calculations, cobalt alloys, decomposition, high-pressure solid-state phase transformations, indium alloys, iron alloys, nickel alloys, polymorphic transformations, stoichiometry, tin alloys, voids (solid)
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-11168DOI: 10.1103/PhysRevB.77.014102OAI: oai:DiVA.org:liu-11168DiVA: diva2:17605
Note
Original publication: Mikhaylushkin, A.S., Sato, T., Carlson, S., Simak, S.I., and Häussermann, U., High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations, 2008, Physical Review B, (77), 014102. http://dx.doi.org/10.1103/PhysRevB.77.014102. Copyright: American Physical Society, http://publish.aps.org/Available from: 2008-03-03 Created: 2008-03-03 Last updated: 2012-07-05

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Mikhaylushkin, Arkady SSimak, Sergei I

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