Structure of liquid at the stiffness threshold composition

M. Haye; C. Massobrio; Alfredo Pasquarello; A. De Vita; S. De Leeuw; Roberto Car

doi:10.1103/PhysRevB.58.R14661

Structure of liquid at the stiffness threshold composition

M. Haye, C. Massobrio, Alfredo Pasquarello, A. De Vita, S. De Leeuw, Roberto Car

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Abstract

We investigate by first-principles molecular dynamics the structural properties of liquid (Formula presented) i.e., (Formula presented) at (Formula presented) This composition is very close to the so-called stiffness threshold composition, at which dramatic changes in a series of experimental properties occur. The calculated total neutron structure factor is in very good agreement with experiment. The results show that liquid (Formula presented) is a good prototype of a chemically ordered network. It consists of (Formula presented) tetrahedra that are connected by either shared Se atoms or Se chains.

Original language	English (US)
Pages (from-to)	R14661-R14664
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	58
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.58.R14661
State	Published - 1998

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.58.R14661

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title = "Structure of liquid at the stiffness threshold composition",

abstract = "We investigate by first-principles molecular dynamics the structural properties of liquid (Formula presented) i.e., (Formula presented) at (Formula presented) This composition is very close to the so-called stiffness threshold composition, at which dramatic changes in a series of experimental properties occur. The calculated total neutron structure factor is in very good agreement with experiment. The results show that liquid (Formula presented) is a good prototype of a chemically ordered network. It consists of (Formula presented) tetrahedra that are connected by either shared Se atoms or Se chains.",

author = "M. Haye and C. Massobrio and Alfredo Pasquarello and {De Vita}, A. and {De Leeuw}, S. and Roberto Car",

year = "1998",

doi = "10.1103/PhysRevB.58.R14661",

language = "English (US)",

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T1 - Structure of liquid at the stiffness threshold composition

AU - Haye, M.

AU - Massobrio, C.

AU - Pasquarello, Alfredo

AU - De Vita, A.

AU - De Leeuw, S.

AU - Car, Roberto

PY - 1998

Y1 - 1998

N2 - We investigate by first-principles molecular dynamics the structural properties of liquid (Formula presented) i.e., (Formula presented) at (Formula presented) This composition is very close to the so-called stiffness threshold composition, at which dramatic changes in a series of experimental properties occur. The calculated total neutron structure factor is in very good agreement with experiment. The results show that liquid (Formula presented) is a good prototype of a chemically ordered network. It consists of (Formula presented) tetrahedra that are connected by either shared Se atoms or Se chains.

AB - We investigate by first-principles molecular dynamics the structural properties of liquid (Formula presented) i.e., (Formula presented) at (Formula presented) This composition is very close to the so-called stiffness threshold composition, at which dramatic changes in a series of experimental properties occur. The calculated total neutron structure factor is in very good agreement with experiment. The results show that liquid (Formula presented) is a good prototype of a chemically ordered network. It consists of (Formula presented) tetrahedra that are connected by either shared Se atoms or Se chains.

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JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

IS - 22

ER -

Structure of liquid at the stiffness threshold composition

Abstract

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