High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations

Mikhaylushkin, Arkady S (author): Uppsala universitet,Linköpings universitet,Teoretisk Fysik,Tekniska högskolan,Fysiska institutionen

Carlson, Stefan (author): Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory

Simak, Sergei I (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan

(creator_code:org_t)

Institutionen för fysik, kemi och biologi, 2008
2008
English.
In: Physical Review B. Condensed Matter and Materials Physics. - : Institutionen för fysik, kemi och biologi. - 1098-0121 .- 1550-235X. ; 77:1, s. 014102-

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Abstract Subject headings

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.

By the author/editor: Mikhaylushkin, A ...; Sato, Toyoto; Carlson, Stefan; Simak, Sergei I; Häussermann, Ul ...

About the subject

By the university: Linköping University; Lund University; Uppsala University

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