Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

Carlo Massobrio; Massimo Celino; Philip S. SalmonRichard A. MartinMatthieu MicoulautAlfredo Pasquarello

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Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

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The microscopic origin of the intermediate phase in two prototypical covalently bonded AxB1x network glass forming systems, where A=Ge or Si, B=Se, and 0x1, was investigated by combining neutron diffraction with first-principles molecular-dynamics methods. Specifically, the structure of glassy GeSe4 and SiSe4 was examined, and the calculated total structure factor and total pair-correlation function for both materials are in good agreement with experiment. The structure of both glasses differs markedly from a simple model comprising undefective AB4 corner-sharing tetrahedra in which all A atoms are linked by B2 dimers. Instead, edge-sharing tetrahedra occur and the twofold coordinated Se atoms form three distinct structural motifs, namely, Se-Se2, Se-SeGe or Se-SeSi, and Se-Ge2 or Se-Si2. This identifies several of the conformations that are responsible for the structural variability in GexSe1x and SixSe1x glasses, a quantity that is linked to the finite width of the intermediate phase window.

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《Physical review, B. Condensed matter and materials physics》 |2009年第17期|174201:1-174201:8|共8页
作者
Carlo Massobrio; Massimo Celino; Philip S. SalmonRichard A. MartinMatthieu MicoulautAlfredo Pasquarello;
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ENEA, Ente per le Nuove Tecnologie, l’Energia e l’Ambiente, Unita Materiali e Nuove Tecnologie,C.R. Casaccia, CP 2400, 00100 Roma, Italy;

Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom;

Laboratoire de Physique Théorique des Liquids, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05, FranceInstitute of Theoretical Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, SwitzerlandInstitut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP43, F-67034 Strasbourg Cedex 2, France;

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正文语种英语
中图分类物理学;
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experiment; function; neutron;

Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

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