Resumé

Despite the importance of thermal conductivity for a range of modern glass applications, its compositional dependence and structural origins in modified oxide glasses remain poorly understood. In particular, the thermal conductivity of oxide glasses with network formers other than silica remain almost unexplored and no thorough connection with structural characteristics of glasses has been made. In this work, we study the thermal conductivity of binary lithium borate glasses using both experiments and classical molecular dynamics (MD) simulations. This glass system is chosen due to the nonmonotonic evolution in the boron coordination number as a function of composition and because glasses may be made in a wide compositional window. Specifically, we show that thermal conductivity exhibits a clear boron anomaly effect, as observed in both experiments and MD simulations. Thermal conduction is thus believed to mainly be promoted by the presence of fourfold coordinated boron. However, simulated vibrational density of states for the studied series suggests that the thermal conductivity is also influenced by the presence of the modifier ions based on an observed overlap between Li and O modes. Overall these results provide insights into the connection between thermal conductivity and structure of modified oxide glasses, which is the first step toward developing a model for predicting the composition dependence of thermal conductivity.

OriginalsprogEngelsk
Artikelnummer075601
TidsskriftPhysical Review Materials
Vol/bind3
Udgave nummer7
Antal sider11
ISSN2476-0455
DOI
StatusUdgivet - 1 jul. 2019

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lithium borates
Boron
Thermal conductivity
boron
Lithium
thermal conductivity
anomalies
Glass
glass
Oxides
oxides
Molecular dynamics
molecular dynamics
Borates
lithium borate
Computer simulation
Chemical analysis
coordination number
Silicon Dioxide
simulation

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title = "Boron anomaly in the thermal conductivity of lithium borate glasses",
abstract = "Despite the importance of thermal conductivity for a range of modern glass applications, its compositional dependence and structural origins in modified oxide glasses remain poorly understood. In particular, the thermal conductivity of oxide glasses with network formers other than silica remain almost unexplored and no thorough connection with structural characteristics of glasses has been made. In this work, we study the thermal conductivity of binary lithium borate glasses using both experiments and classical molecular dynamics (MD) simulations. This glass system is chosen due to the nonmonotonic evolution in the boron coordination number as a function of composition and because glasses may be made in a wide compositional window. Specifically, we show that thermal conductivity exhibits a clear boron anomaly effect, as observed in both experiments and MD simulations. Thermal conduction is thus believed to mainly be promoted by the presence of fourfold coordinated boron. However, simulated vibrational density of states for the studied series suggests that the thermal conductivity is also influenced by the presence of the modifier ions based on an observed overlap between Li and O modes. Overall these results provide insights into the connection between thermal conductivity and structure of modified oxide glasses, which is the first step toward developing a model for predicting the composition dependence of thermal conductivity.",
author = "S{\o}rensen, {S{\o}ren Strandskov} and Hicham Johra and Mauro, {John C.} and Mathieu Bauchy and Smedskj{\ae}r, {Morten Mattrup}",
year = "2019",
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doi = "10.1103/PhysRevMaterials.3.075601",
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Boron anomaly in the thermal conductivity of lithium borate glasses. / Sørensen, Søren Strandskov; Johra, Hicham; Mauro, John C.; Bauchy, Mathieu; Smedskjær, Morten Mattrup.

I: Physical Review Materials, Bind 3, Nr. 7, 075601, 01.07.2019.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Boron anomaly in the thermal conductivity of lithium borate glasses

AU - Sørensen, Søren Strandskov

AU - Johra, Hicham

AU - Mauro, John C.

AU - Bauchy, Mathieu

AU - Smedskjær, Morten Mattrup

PY - 2019/7/1

Y1 - 2019/7/1

N2 - Despite the importance of thermal conductivity for a range of modern glass applications, its compositional dependence and structural origins in modified oxide glasses remain poorly understood. In particular, the thermal conductivity of oxide glasses with network formers other than silica remain almost unexplored and no thorough connection with structural characteristics of glasses has been made. In this work, we study the thermal conductivity of binary lithium borate glasses using both experiments and classical molecular dynamics (MD) simulations. This glass system is chosen due to the nonmonotonic evolution in the boron coordination number as a function of composition and because glasses may be made in a wide compositional window. Specifically, we show that thermal conductivity exhibits a clear boron anomaly effect, as observed in both experiments and MD simulations. Thermal conduction is thus believed to mainly be promoted by the presence of fourfold coordinated boron. However, simulated vibrational density of states for the studied series suggests that the thermal conductivity is also influenced by the presence of the modifier ions based on an observed overlap between Li and O modes. Overall these results provide insights into the connection between thermal conductivity and structure of modified oxide glasses, which is the first step toward developing a model for predicting the composition dependence of thermal conductivity.

AB - Despite the importance of thermal conductivity for a range of modern glass applications, its compositional dependence and structural origins in modified oxide glasses remain poorly understood. In particular, the thermal conductivity of oxide glasses with network formers other than silica remain almost unexplored and no thorough connection with structural characteristics of glasses has been made. In this work, we study the thermal conductivity of binary lithium borate glasses using both experiments and classical molecular dynamics (MD) simulations. This glass system is chosen due to the nonmonotonic evolution in the boron coordination number as a function of composition and because glasses may be made in a wide compositional window. Specifically, we show that thermal conductivity exhibits a clear boron anomaly effect, as observed in both experiments and MD simulations. Thermal conduction is thus believed to mainly be promoted by the presence of fourfold coordinated boron. However, simulated vibrational density of states for the studied series suggests that the thermal conductivity is also influenced by the presence of the modifier ions based on an observed overlap between Li and O modes. Overall these results provide insights into the connection between thermal conductivity and structure of modified oxide glasses, which is the first step toward developing a model for predicting the composition dependence of thermal conductivity.

U2 - 10.1103/PhysRevMaterials.3.075601

DO - 10.1103/PhysRevMaterials.3.075601

M3 - Journal article

VL - 3

JO - Physical Review Materials

JF - Physical Review Materials

SN - 2476-0455

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