Computer simulation study of amorphous compounds: Structural and vibrational properties

Gonzalo Gutiérrez, Eduardo Menéndez-Proupin, Claudia Loyola, Joaquín Peralta, Sergio Davis

Resultado de la investigación: Article

6 Citas (Scopus)

Resumen

Molecular dynamic (MD) simulations, both classical and ab initio, of amorphous GeO2 (germania), Al2O3 (alumina), and CdTeO compounds are presented. We focus our attention on the structural and vibrational properties, giving an atomic description of the short- and intermediate-range order. Amorphous germanium oxide under pressure was studied by means of classical MD simulations. At normal density, the analysis of the interatomic distances reveals that in the amorphous state there is a short-range order dominated by a slightly distorted (GeO4) tetrahedron. Beyond that, there is an intermediate-range order composed by vertex-sharing tetrahedra. As density increases, there is a structural transformation, from a short-range order defined by the basic tetrahedron to a basic octahedron. Consistent with this picture, the vibrational density of states also presents big changes, where the low frequency band shrinks, and the high frequency becomes wider and flatter. In the case of alumina, both classical and first principles MD calculations of amorphous Al2O3 are reported, comparing both methodologies. Interatomic correlations allow us to conclude that the short-range order is mainly composed by AlO4 tetrahedra, but in contrast to classical MD results, also an important number of AlO5 unit is present. The vibrational density of states presents two main bands, a low frequency one related to the inter-tetrahedron vibration and a high frequency band related to the intra-tetrahedron vibration. Finally, we present an ab initio MD calculation for the complex ternary material CdTeO 3. According our calculations, the short-range order of this compound consists of a number of basic building blocks, greater than in the case of its crystalline counterpart. The compound is characterized using pair and angular distribution functions, coordination numbers, and a description of the molecular units of the compound. For example, Cd is coordinated by either six or five atoms. In the case of Te, the chemical unit is TeO3. The most frequent clusters are CdO6, CdO5, TeO3, and TeO4.

Idioma originalEnglish
Páginas (desde-hasta)5124-5134
Número de páginas11
PublicaciónJournal of Materials Science
Volumen45
N.º18
DOI
EstadoPublished - 1 sep 2010

Huella dactilar

Molecular dynamics
Computer simulation
Aluminum Oxide
Frequency bands
Alumina
Germanium oxides
Germanium
Angular distribution
Distribution functions
Crystalline materials
Atoms
germanium oxide

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

Citar esto

Gutiérrez, Gonzalo ; Menéndez-Proupin, Eduardo ; Loyola, Claudia ; Peralta, Joaquín ; Davis, Sergio. / Computer simulation study of amorphous compounds : Structural and vibrational properties. En: Journal of Materials Science. 2010 ; Vol. 45, N.º 18. pp. 5124-5134.
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abstract = "Molecular dynamic (MD) simulations, both classical and ab initio, of amorphous GeO2 (germania), Al2O3 (alumina), and CdTeO compounds are presented. We focus our attention on the structural and vibrational properties, giving an atomic description of the short- and intermediate-range order. Amorphous germanium oxide under pressure was studied by means of classical MD simulations. At normal density, the analysis of the interatomic distances reveals that in the amorphous state there is a short-range order dominated by a slightly distorted (GeO4) tetrahedron. Beyond that, there is an intermediate-range order composed by vertex-sharing tetrahedra. As density increases, there is a structural transformation, from a short-range order defined by the basic tetrahedron to a basic octahedron. Consistent with this picture, the vibrational density of states also presents big changes, where the low frequency band shrinks, and the high frequency becomes wider and flatter. In the case of alumina, both classical and first principles MD calculations of amorphous Al2O3 are reported, comparing both methodologies. Interatomic correlations allow us to conclude that the short-range order is mainly composed by AlO4 tetrahedra, but in contrast to classical MD results, also an important number of AlO5 unit is present. The vibrational density of states presents two main bands, a low frequency one related to the inter-tetrahedron vibration and a high frequency band related to the intra-tetrahedron vibration. Finally, we present an ab initio MD calculation for the complex ternary material CdTeO 3. According our calculations, the short-range order of this compound consists of a number of basic building blocks, greater than in the case of its crystalline counterpart. The compound is characterized using pair and angular distribution functions, coordination numbers, and a description of the molecular units of the compound. For example, Cd is coordinated by either six or five atoms. In the case of Te, the chemical unit is TeO3. The most frequent clusters are CdO6, CdO5, TeO3, and TeO4.",
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Computer simulation study of amorphous compounds : Structural and vibrational properties. / Gutiérrez, Gonzalo; Menéndez-Proupin, Eduardo; Loyola, Claudia; Peralta, Joaquín; Davis, Sergio.

En: Journal of Materials Science, Vol. 45, N.º 18, 01.09.2010, p. 5124-5134.

Resultado de la investigación: Article

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AU - Gutiérrez, Gonzalo

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AB - Molecular dynamic (MD) simulations, both classical and ab initio, of amorphous GeO2 (germania), Al2O3 (alumina), and CdTeO compounds are presented. We focus our attention on the structural and vibrational properties, giving an atomic description of the short- and intermediate-range order. Amorphous germanium oxide under pressure was studied by means of classical MD simulations. At normal density, the analysis of the interatomic distances reveals that in the amorphous state there is a short-range order dominated by a slightly distorted (GeO4) tetrahedron. Beyond that, there is an intermediate-range order composed by vertex-sharing tetrahedra. As density increases, there is a structural transformation, from a short-range order defined by the basic tetrahedron to a basic octahedron. Consistent with this picture, the vibrational density of states also presents big changes, where the low frequency band shrinks, and the high frequency becomes wider and flatter. In the case of alumina, both classical and first principles MD calculations of amorphous Al2O3 are reported, comparing both methodologies. Interatomic correlations allow us to conclude that the short-range order is mainly composed by AlO4 tetrahedra, but in contrast to classical MD results, also an important number of AlO5 unit is present. The vibrational density of states presents two main bands, a low frequency one related to the inter-tetrahedron vibration and a high frequency band related to the intra-tetrahedron vibration. Finally, we present an ab initio MD calculation for the complex ternary material CdTeO 3. According our calculations, the short-range order of this compound consists of a number of basic building blocks, greater than in the case of its crystalline counterpart. The compound is characterized using pair and angular distribution functions, coordination numbers, and a description of the molecular units of the compound. For example, Cd is coordinated by either six or five atoms. In the case of Te, the chemical unit is TeO3. The most frequent clusters are CdO6, CdO5, TeO3, and TeO4.

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