Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156484" target="_blank" >RIV/61989592:15310/15:33156484 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1103/PhysRevB.92.224302" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.92.224302</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.92.224302" target="_blank" >10.1103/PhysRevB.92.224302</a>
Alternative languages
Result language
angličtina
Original language name
Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble
Original language description
Scandium trifluoride (ScF3) is a rare example of a material with a simple structure exhibiting a large negative thermal expansion over a wide range of temperatures. In the present work, the thermal behavior of this material has been studied by means of density-functional molecular dynamics in the isothermal-isobaric ensemble. Our simulations reproduce the experimentally observed trends: thermal expansion is negative at low temperatures, approaches zero at approximate to 1000 K, and is positive at highertemperatures. The simulations permit us to develop an atomistic scenario of the observed phenomena, which arises from the correlated dynamics of ScF6 octahedra. The relation between the cubic-to-rhombohedral transformation under a very modest compression and the thermal behavior of ScF3 is demonstrated.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LO1305" target="_blank" >LO1305: Development of the center of advanced technologies and materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
92
Issue of the periodical within the volume
22
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
"224302-1"-"224302-6"
UT code for WoS article
000365773800003
EID of the result in the Scopus database
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