Advanced

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

Mikhaylushkin, A S; Sato, Toyoto; Carlson, Stefan LU ; Simak, Sergei I and Haeussermann, Ulrich (2008) In Physical Review B (Condensed Matter and Materials Physics) 77(1). p.8-014102
Abstract
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
77
issue
1
pages
8 - 014102
publisher
American Physical Society
external identifiers
  • wos:000252862200018
  • scopus:38049161460
ISSN
1098-0121
DOI
10.1103/PhysRevB.77.014102
language
English
LU publication?
yes
id
22172e6f-4296-48d0-bd82-31a4a4bfff21 (old id 1198531)
date added to LUP
2008-09-10 14:36:56
date last changed
2017-07-02 04:12:00
@article{22172e6f-4296-48d0-bd82-31a4a4bfff21,
  abstract     = {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       = {Mikhaylushkin, A S and Sato, Toyoto and Carlson, Stefan and Simak, Sergei I and Haeussermann, Ulrich},
  issn         = {1098-0121},
  language     = {eng},
  number       = {1},
  pages        = {8--014102},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations},
  url          = {http://dx.doi.org/10.1103/PhysRevB.77.014102},
  volume       = {77},
  year         = {2008},
}