Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures
Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permittin...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Liang, J J [verfasserIn] Kung, P.W-C. [verfasserIn] |
|---|
| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2002 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of materials research - Berlin : Springer, 1986, 17(2002), 7 vom: 01. Juli |
|---|---|
| Übergeordnetes Werk: |
volume:17 ; year:2002 ; number:7 ; day:01 ; month:07 |
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| DOI / URN: |
10.1557/JMR.2002.0248 |
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| 520 | |a Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. | ||
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10.1557/JMR.2002.0248 doi (DE-627)SPR04243114X (DE-599)SPRJMR.2002.0248-e (SPR)JMR.2002.0248-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Liang, J J verfasserin aut Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures 2002 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. Kung, P.W-C. verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 17(2002), 7 vom: 01. Juli (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:17 year:2002 number:7 day:01 month:07 https://dx.doi.org/10.1557/JMR.2002.0248 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 17 2002 7 01 07 |
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10.1557/JMR.2002.0248 doi (DE-627)SPR04243114X (DE-599)SPRJMR.2002.0248-e (SPR)JMR.2002.0248-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Liang, J J verfasserin aut Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures 2002 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. Kung, P.W-C. verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 17(2002), 7 vom: 01. Juli (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:17 year:2002 number:7 day:01 month:07 https://dx.doi.org/10.1557/JMR.2002.0248 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 17 2002 7 01 07 |
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10.1557/JMR.2002.0248 doi (DE-627)SPR04243114X (DE-599)SPRJMR.2002.0248-e (SPR)JMR.2002.0248-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Liang, J J verfasserin aut Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures 2002 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. Kung, P.W-C. verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 17(2002), 7 vom: 01. Juli (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:17 year:2002 number:7 day:01 month:07 https://dx.doi.org/10.1557/JMR.2002.0248 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 17 2002 7 01 07 |
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10.1557/JMR.2002.0248 doi (DE-627)SPR04243114X (DE-599)SPRJMR.2002.0248-e (SPR)JMR.2002.0248-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Liang, J J verfasserin aut Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures 2002 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. Kung, P.W-C. verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 17(2002), 7 vom: 01. Juli (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:17 year:2002 number:7 day:01 month:07 https://dx.doi.org/10.1557/JMR.2002.0248 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 17 2002 7 01 07 |
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Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures |
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Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. |
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Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. |
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Abstract Increased ionic conductivity at nanoscale planar interfaces of the $ CaF_{2} $|$ BaF_{2} $ system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 ($ CaF_{2} $)|111 ($ BaF_{2} $) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. A crystalline nanocomposite of the $ CaF_{2} $|$ BaF_{2} $ system, in which the [001] morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 ($ CaF_{2} $)|001 ($ BaF_{2} $) interface. |
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Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures |
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