Lattice dynamics and molecular-dynamics study of quartz using a many-body variable potential

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Abstract

A many-body variable potential is used to study the structural phase transition of quartz. The most significant feature of this variable potential is that the parameters are separately fitted to two phases of quartz and are allowed to change as a function of temperature to account for any nuclear and electronic excitations at finite temperature. Lattice dynamics calculations at room temperature showed that this variable potential describes the dynamical properties of α -quartz with good accuracy. Molecular-dynamics calculations at various temperatures showed that the structural phase transition of quartz, as well as the associated anomalies, is well described by this variable potential. Analysis of the β phase at high temperature favored a disordered picture of the structure.

Original languageEnglish
Article number174109
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number17
DOIs
Publication statusPublished - 2006

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Quartz
Lattice vibrations
Molecular dynamics
quartz
molecular dynamics
Temperature
Phase transitions
temperature
anomalies
room temperature
electronics
excitation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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abstract = "A many-body variable potential is used to study the structural phase transition of quartz. The most significant feature of this variable potential is that the parameters are separately fitted to two phases of quartz and are allowed to change as a function of temperature to account for any nuclear and electronic excitations at finite temperature. Lattice dynamics calculations at room temperature showed that this variable potential describes the dynamical properties of α -quartz with good accuracy. Molecular-dynamics calculations at various temperatures showed that the structural phase transition of quartz, as well as the associated anomalies, is well described by this variable potential. Analysis of the β phase at high temperature favored a disordered picture of the structure.",
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AB - A many-body variable potential is used to study the structural phase transition of quartz. The most significant feature of this variable potential is that the parameters are separately fitted to two phases of quartz and are allowed to change as a function of temperature to account for any nuclear and electronic excitations at finite temperature. Lattice dynamics calculations at room temperature showed that this variable potential describes the dynamical properties of α -quartz with good accuracy. Molecular-dynamics calculations at various temperatures showed that the structural phase transition of quartz, as well as the associated anomalies, is well described by this variable potential. Analysis of the β phase at high temperature favored a disordered picture of the structure.

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