High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations
(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:
https://lup.lub.lu.se/record/1198531
- author
- Mikhaylushkin, A S ; Sato, Toyoto ; Carlson, Stefan LU ; Simak, Sergei I and Haeussermann, Ulrich
- organization
- publishing date
- 2008
- 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
- 2016-04-01 14:53:15
- date last changed
- 2022-03-29 23:20:23
@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}},
doi = {{10.1103/PhysRevB.77.014102}},
volume = {{77}},
year = {{2008}},
}