Theoretical or Mathematical/ ab initio calculations; density; germanium alloys; liquid semiconductors; molecular dynamics method; tellurium alloys; thermal expansion/ Te-rich liquid germanium tellurides; density anomaly; ab initio molecular dynamics calculations; Brillouin zone; chalcogenides; negative thermal expansion; Peierls-like mechanism; 633 to 733 K; Ge 0.15Te 0.85/ A6120J Computer simulation of static and dynamic liquid behaviour A6570 Thermal expansion and thermomechanical effects/ temperature 6.33E+02 to 7.33E+02 K/ Ge0.15Te0.85/bin Ge0.15/bin Te0.85/bin Ge/bin Te/bin
Abstract :
[en] The density anomaly of liquid Ge 0.15Te 0.85 measured between 633 and 733 K is investigated with ab initio molecular dynamics calculations at four temperatures and at the corresponding experimental densities. For box sizes ranging from 56 to 112 atoms, an 8 k-points sampling of the Brillouin zone is necessary to obtain reliable results. Contrary to other Ge chalcogenides, no sp 3 hybridization of the Ge bonding is observed. As a consequence, the negative thermal expansion of the liquid is not related to a tetrahedral bonding as in the case of water or silica. We show that it results from the symmetry recovery of the local environment of Ge atoms that is distorted at low temperature by a Peierls-like mechanism acting in the liquid state in the same way as in the parent solid phases
Disciplines :
Physics
Author, co-author :
Bichara, C.
Johnson, M.
Raty, Jean-Yves ; Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Language :
English
Title :
Temperature-induced density anomaly in Te-rich liquid Germanium tellurides: p versus sp 3 bonding?
Publication date :
2005
Journal title :
Physical Review Letters
ISSN :
0031-9007
eISSN :
1079-7114
Publisher :
American Physical Society, Ridge, United States - New York
R. Bruckner, J. Non-Cryst. Solids 5, 123 (1970); JNCSBJ 0022-3093 10.1016/0022-3093(70)90190-0
S. Sen, R.L. Andrus, D.E. Baker, and M.T. Murtagh, Phys. Rev. Lett. 93, 125902 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93.125902
H. Thurn and J. Ruska, J. Non-Cryst. Solids 22, 331 (1976). JNCSBJ 0022-3093 10.1016/0022-3093(76)90063-6
Y. Tsuchiya, J. Phys. Soc. Jpn. 60, 227 (1991). JUPSAU 0031-9015 10.1143/JPSJ.60.227
A.V. Kolobov, P. Fons, A.I. Frenkel, A.I. Ankudinov, J. Tominaga, and T. Uruga, Nat. Mater. 3, 703 (2004). 1476-1122 10.1038/nmat1215
R. Detemple, D. Wamwangi, M. Wuttig, and G. Bihlmayer, Appl. Phys. Lett. 83, 2572 (2003). APPLAB 0003-6951 10.1063/1.1608482
J.-P. Gaspard, A. Pellegatti, F. Marinelli, and C. Bichara, Philos. Mag. B 77, 727 (1998). PMABDJ 0958-6644 10.1080/014186398259149
W.A. Harrison, Electronic Structure and the Properties of Solid (Freeman, San Francisco, 1980).
A. Schlieper, Y. Feutelais, S.G. Fries, B. Legendre, and R. Blachnik, CALPHAD: Comput. Coupling Phase Diagr. Thermochem. 23, 1 (1999). CCCTD6 0364-5916 10.1016/S0364-5916(99)00012-7
Y. Tsuchiya, J. Non-Cryst. Solids 156-158, 704 (1993). JNCSBJ 0022-3093 10.1016/0022-3093(93)90050-8
Y. Tsuchiya and H. Saitoh, J. Phys. Soc. Jpn. 62, 704 (1993); JUPSAU 0031-9015 10.1143/JPSJ.62.704
Y. Tsuchiya H. Saitoh J. Phys. Soc. Jpn. 62, 1272 (1993). JUPSAU 0031-9015 10.1143/JPSJ.62.1272
C. Bergman, C. Bichara, J.-P. Gaspard, and Y. Tsuchiya, Phys. Rev. B PRBMDO 0163-1829 67, 104202 (2003). 10.1103/PhysRevB.67.104202
H. Neumann, W. Matz, W. Hoyer, and M. Wobst, Phys. Status Solidi A PSSABA 0031-8965 90, 489 (1985).
S. Yoshioka, Y. Kawakita, M. Kanehira, and S. Takeda, Jpn. J. Appl. Phys. JAPNDE 0021-4922 38, Suppl.? 38-1, 468 (1999);
M.-V. Coulet, D. Testemale, J.-L. Hazemann, J.-P. Gaspard, and C. Bichara (to be published).
T. Chattopadhyay, J.X. Boucherle, and H.G. von Schnering, J. Phys. C 20, 1431 (1987). JPSOAW 0022-3719 10.1088/0022-3719/20/10/012
J.-Y. Raty, J.-P. Gaspard, and C. Bichara, J. Phys. Condens. Matter 15, S167 (2003). JCOMEL 0953-8984 10.1088/0953-8984/15/1/321
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
This website uses cookies to improve user experience. Read more
Save & Close
Accept all
Decline all
Show detailsHide details
Cookie declaration
About cookies
Strictly necessary
Performance
Strictly necessary cookies allow core website functionality such as user login and account management. The website cannot be used properly without strictly necessary cookies.
This cookie is used by Cookie-Script.com service to remember visitor cookie consent preferences. It is necessary for Cookie-Script.com cookie banner to work properly.
Performance cookies are used to see how visitors use the website, eg. analytics cookies. Those cookies cannot be used to directly identify a certain visitor.
Used to store the attribution information, the referrer initially used to visit the website
Cookies are small text files that are placed on your computer by websites that you visit. Websites use cookies to help users navigate efficiently and perform certain functions. Cookies that are required for the website to operate properly are allowed to be set without your permission. All other cookies need to be approved before they can be set in the browser.
You can change your consent to cookie usage at any time on our Privacy Policy page.
