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

Summary, in English

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 degrees 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.

• Author: A S Mikhaylushkin; Toyoto Sato; Stefan Carlson; Sergei I Simak; Ulrich Haeussermann
• Department/s: MAX IV Laboratory
• Publishing year: 2008
• Language: English
• Pages: 8-014102
• Publication/Series: Physical Review B (Condensed Matter and Materials Physics)
• Volume: 77
• Issue: 1
• Links: http://dx.doi.org/10.1103/PhysRevB.77.014102
• Document type: Journal article
• Publisher: American Physical Society
• Topic: Physical Sciences; Natural Sciences
• Status: Published
• ISBN/ISSN/Other: ISSN: 1098-0121