Article (Scientific journals)
Structural and vibrational study of the negative thermal expansion in liquid As2Te3
Otjacques, C.; Raty, Jean-Yves; Hippert, F. et al.
2010In Physical Review. B, Condensed Matter and Materials Physics, 82 (5), p. 054202 (9
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Keywords :
ab initio; liquids; simulation
Abstract :
[en] We present an experimental and theoretical study of liquid As 2Te 3. This alloy exhibits a negative thermal expansion (NTE) in a 250 K range above the melting temperature T m = 654 K. We evidence the changes in As 2Te 3 structure by measuring neutron-diffraction spectra at five temperatures in the NTE range and perform first principles molecular dynamics simulations at the same temperatures and densities to study the local order evolution in the liquid. Our calculated structures show an increase in the coordination numbers and a symmetrization of the first neighbors shell around atoms when the temperature rises. To confirm these results, we performed inelastic neutron scattering to obtain the vibrational density of state (VDOS) along the NTE. We see a clear change in the VDOS, consisting in a redshift of the highest frequencies with temperature. Finally, electrical conductivity evolution was obtained from the simulated structures, to compare with the semiconductor to metal transition measured experimentally.
Disciplines :
Physics
Author, co-author :
Otjacques, C.
Raty, Jean-Yves  ;  Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Hippert, F.
Schober, H.
Johnson, M.
Céolin
Gaspard, Jean-Pierre  ;  Université de Liège - ULiège > Département de physique > Département de physique
Language :
English
Title :
Structural and vibrational study of the negative thermal expansion in liquid As2Te3
Publication date :
2010
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, United States - Maryland
Volume :
82
Issue :
5
Pages :
054202 (9 pp.)
Peer reviewed :
Peer Reviewed verified by ORBi
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