High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations
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
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.
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 CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-11168DOI: 10.1103/PhysRevB.77.014102OAI: oai:DiVA.org:liu-11168DiVA: diva2:17605
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/2008-03-032008-03-032012-07-05