Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics

Ionic conductivity is a property of rapidly increasing interest. Various models attempting to explain ionic conductivity of glass systems have shown limited agreement with experimental results; however, none have been comprehensive. By using molecular dynamics simulations, the diffusion of ion speci...
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Autor*in:	Rebecca S. Welch [verfasserIn] Collin James Wilkinson [verfasserIn] John Christopher Mauro [verfasserIn] Caio Barca Bragatto [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2019

Schlagwörter:	glass molecular dynamics ionic conductivity ionic mobility ionic conductivity models

Übergeordnetes Werk:	In: Frontiers in Materials - Frontiers Media S.A., 2014, 6(2019)
Übergeordnetes Werk:	volume:6 ; year:2019

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3389/fmats.2019.00121

Katalog-ID:	DOAJ049770977

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allfieldsGer	10.3389/fmats.2019.00121 doi (DE-627)DOAJ049770977 (DE-599)DOAJ5a75ec126f5c477eac9dbe8decff404e DE-627 ger DE-627 rakwb eng Rebecca S. Welch verfasserin aut Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Ionic conductivity is a property of rapidly increasing interest. Various models attempting to explain ionic conductivity of glass systems have shown limited agreement with experimental results; however, none have been comprehensive. By using molecular dynamics simulations, the diffusion of ion species through a network can be directly observed, providing insights into the mechanisms and their relation to ionic conductivity models. In this report, a method of utilizing molecular dynamics simulations is proposed for the study of the ionic mobility of Na, Li, and K ions in binary silicate glasses. Values found for glasses with x = 0.1, x = 0.2, and x = 0.3 alkali content are between 10−5 and 10−4 cm2·s−1·V−1 and did not change significantly with composition or temperature. This is in agreement with the interstitial pair and weak-electrolyte models used to explain ionic conductivity in glasses. glass molecular dynamics ionic conductivity ionic mobility ionic conductivity models Technology T Collin James Wilkinson verfasserin aut John Christopher Mauro verfasserin aut Caio Barca Bragatto verfasserin aut In Frontiers in Materials Frontiers Media S.A., 2014 6(2019) (DE-627)779920716 (DE-600)2759394-0 22968016 nnns volume:6 year:2019 https://doi.org/10.3389/fmats.2019.00121 kostenfrei https://doaj.org/article/5a75ec126f5c477eac9dbe8decff404e kostenfrei https://www.frontiersin.org/article/10.3389/fmats.2019.00121/full kostenfrei https://doaj.org/toc/2296-8016 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 6 2019
allfieldsSound	10.3389/fmats.2019.00121 doi (DE-627)DOAJ049770977 (DE-599)DOAJ5a75ec126f5c477eac9dbe8decff404e DE-627 ger DE-627 rakwb eng Rebecca S. Welch verfasserin aut Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Ionic conductivity is a property of rapidly increasing interest. Various models attempting to explain ionic conductivity of glass systems have shown limited agreement with experimental results; however, none have been comprehensive. By using molecular dynamics simulations, the diffusion of ion species through a network can be directly observed, providing insights into the mechanisms and their relation to ionic conductivity models. In this report, a method of utilizing molecular dynamics simulations is proposed for the study of the ionic mobility of Na, Li, and K ions in binary silicate glasses. Values found for glasses with x = 0.1, x = 0.2, and x = 0.3 alkali content are between 10−5 and 10−4 cm2·s−1·V−1 and did not change significantly with composition or temperature. This is in agreement with the interstitial pair and weak-electrolyte models used to explain ionic conductivity in glasses. glass molecular dynamics ionic conductivity ionic mobility ionic conductivity models Technology T Collin James Wilkinson verfasserin aut John Christopher Mauro verfasserin aut Caio Barca Bragatto verfasserin aut In Frontiers in Materials Frontiers Media S.A., 2014 6(2019) (DE-627)779920716 (DE-600)2759394-0 22968016 nnns volume:6 year:2019 https://doi.org/10.3389/fmats.2019.00121 kostenfrei https://doaj.org/article/5a75ec126f5c477eac9dbe8decff404e kostenfrei https://www.frontiersin.org/article/10.3389/fmats.2019.00121/full kostenfrei https://doaj.org/toc/2296-8016 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 6 2019
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author	Rebecca S. Welch
spellingShingle	Rebecca S. Welch misc glass misc molecular dynamics misc ionic conductivity misc ionic mobility misc ionic conductivity models misc Technology misc T Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics
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topic_title	Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics glass molecular dynamics ionic conductivity ionic mobility ionic conductivity models
topic	misc glass misc molecular dynamics misc ionic conductivity misc ionic mobility misc ionic conductivity models misc Technology misc T
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title	Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics
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title_full	Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics
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title_sort	charge carrier mobility of alkali silicate glasses calculated by molecular dynamics
title_auth	Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics
abstract	Ionic conductivity is a property of rapidly increasing interest. Various models attempting to explain ionic conductivity of glass systems have shown limited agreement with experimental results; however, none have been comprehensive. By using molecular dynamics simulations, the diffusion of ion species through a network can be directly observed, providing insights into the mechanisms and their relation to ionic conductivity models. In this report, a method of utilizing molecular dynamics simulations is proposed for the study of the ionic mobility of Na, Li, and K ions in binary silicate glasses. Values found for glasses with x = 0.1, x = 0.2, and x = 0.3 alkali content are between 10−5 and 10−4 cm2·s−1·V−1 and did not change significantly with composition or temperature. This is in agreement with the interstitial pair and weak-electrolyte models used to explain ionic conductivity in glasses.
abstractGer	Ionic conductivity is a property of rapidly increasing interest. Various models attempting to explain ionic conductivity of glass systems have shown limited agreement with experimental results; however, none have been comprehensive. By using molecular dynamics simulations, the diffusion of ion species through a network can be directly observed, providing insights into the mechanisms and their relation to ionic conductivity models. In this report, a method of utilizing molecular dynamics simulations is proposed for the study of the ionic mobility of Na, Li, and K ions in binary silicate glasses. Values found for glasses with x = 0.1, x = 0.2, and x = 0.3 alkali content are between 10−5 and 10−4 cm2·s−1·V−1 and did not change significantly with composition or temperature. This is in agreement with the interstitial pair and weak-electrolyte models used to explain ionic conductivity in glasses.
abstract_unstemmed	Ionic conductivity is a property of rapidly increasing interest. Various models attempting to explain ionic conductivity of glass systems have shown limited agreement with experimental results; however, none have been comprehensive. By using molecular dynamics simulations, the diffusion of ion species through a network can be directly observed, providing insights into the mechanisms and their relation to ionic conductivity models. In this report, a method of utilizing molecular dynamics simulations is proposed for the study of the ionic mobility of Na, Li, and K ions in binary silicate glasses. Values found for glasses with x = 0.1, x = 0.2, and x = 0.3 alkali content are between 10−5 and 10−4 cm2·s−1·V−1 and did not change significantly with composition or temperature. This is in agreement with the interstitial pair and weak-electrolyte models used to explain ionic conductivity in glasses.
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title_short	Charge Carrier Mobility of Alkali Silicate Glasses Calculated by Molecular Dynamics
url	https://doi.org/10.3389/fmats.2019.00121 https://doaj.org/article/5a75ec126f5c477eac9dbe8decff404e https://www.frontiersin.org/article/10.3389/fmats.2019.00121/full https://doaj.org/toc/2296-8016
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up_date	2024-07-04T00:45:07.011Z
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Vorhandene Bände

Nicht das Richtige dabei?