Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling
Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain bou...
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| Autor*in: |
Adjaoud, Omar [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2012 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer-Verlag 2012 |
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| Übergeordnetes Werk: |
Enthalten in: Physics and chemistry of minerals - Springer-Verlag, 1977, 39(2012), 9 vom: 25. Juli, Seite 749-760 |
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| Übergeordnetes Werk: |
volume:39 ; year:2012 ; number:9 ; day:25 ; month:07 ; pages:749-760 |
| Links: |
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| DOI / URN: |
10.1007/s00269-012-0529-5 |
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OLC207237104X |
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| 245 | 1 | 0 | |a Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling |
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| 520 | |a Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. | ||
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| 650 | 4 | |a Forsterite | |
| 650 | 4 | |a Energy | |
| 650 | 4 | |a Excess free volume | |
| 650 | 4 | |a Molecular dynamics | |
| 700 | 1 | |a Marquardt, Katharina |4 aut | |
| 700 | 1 | |a Jahn, Sandro |4 aut | |
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10.1007/s00269-012-0529-5 doi (DE-627)OLC207237104X (DE-He213)s00269-012-0529-5-p DE-627 ger DE-627 rakwb eng 550 540 530 VZ BIODIV DE-30 fid Adjaoud, Omar verfasserin aut Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling 2012 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2012 Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. Grain boundary Forsterite Energy Excess free volume Molecular dynamics Marquardt, Katharina aut Jahn, Sandro aut Enthalten in Physics and chemistry of minerals Springer-Verlag, 1977 39(2012), 9 vom: 25. Juli, Seite 749-760 (DE-627)129323039 (DE-600)131393-9 (DE-576)014557398 0342-1791 nnns volume:39 year:2012 number:9 day:25 month:07 pages:749-760 https://doi.org/10.1007/s00269-012-0529-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC FID-BIODIV SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_32 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2003 GBV_ILN_2018 GBV_ILN_2027 GBV_ILN_4277 GBV_ILN_4323 AR 39 2012 9 25 07 749-760 |
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10.1007/s00269-012-0529-5 doi (DE-627)OLC207237104X (DE-He213)s00269-012-0529-5-p DE-627 ger DE-627 rakwb eng 550 540 530 VZ BIODIV DE-30 fid Adjaoud, Omar verfasserin aut Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling 2012 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2012 Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. Grain boundary Forsterite Energy Excess free volume Molecular dynamics Marquardt, Katharina aut Jahn, Sandro aut Enthalten in Physics and chemistry of minerals Springer-Verlag, 1977 39(2012), 9 vom: 25. Juli, Seite 749-760 (DE-627)129323039 (DE-600)131393-9 (DE-576)014557398 0342-1791 nnns volume:39 year:2012 number:9 day:25 month:07 pages:749-760 https://doi.org/10.1007/s00269-012-0529-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC FID-BIODIV SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_32 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2003 GBV_ILN_2018 GBV_ILN_2027 GBV_ILN_4277 GBV_ILN_4323 AR 39 2012 9 25 07 749-760 |
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10.1007/s00269-012-0529-5 doi (DE-627)OLC207237104X (DE-He213)s00269-012-0529-5-p DE-627 ger DE-627 rakwb eng 550 540 530 VZ BIODIV DE-30 fid Adjaoud, Omar verfasserin aut Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling 2012 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2012 Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. Grain boundary Forsterite Energy Excess free volume Molecular dynamics Marquardt, Katharina aut Jahn, Sandro aut Enthalten in Physics and chemistry of minerals Springer-Verlag, 1977 39(2012), 9 vom: 25. Juli, Seite 749-760 (DE-627)129323039 (DE-600)131393-9 (DE-576)014557398 0342-1791 nnns volume:39 year:2012 number:9 day:25 month:07 pages:749-760 https://doi.org/10.1007/s00269-012-0529-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC FID-BIODIV SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_32 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2003 GBV_ILN_2018 GBV_ILN_2027 GBV_ILN_4277 GBV_ILN_4323 AR 39 2012 9 25 07 749-760 |
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10.1007/s00269-012-0529-5 doi (DE-627)OLC207237104X (DE-He213)s00269-012-0529-5-p DE-627 ger DE-627 rakwb eng 550 540 530 VZ BIODIV DE-30 fid Adjaoud, Omar verfasserin aut Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling 2012 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2012 Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. Grain boundary Forsterite Energy Excess free volume Molecular dynamics Marquardt, Katharina aut Jahn, Sandro aut Enthalten in Physics and chemistry of minerals Springer-Verlag, 1977 39(2012), 9 vom: 25. Juli, Seite 749-760 (DE-627)129323039 (DE-600)131393-9 (DE-576)014557398 0342-1791 nnns volume:39 year:2012 number:9 day:25 month:07 pages:749-760 https://doi.org/10.1007/s00269-012-0529-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC FID-BIODIV SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_32 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2003 GBV_ILN_2018 GBV_ILN_2027 GBV_ILN_4277 GBV_ILN_4323 AR 39 2012 9 25 07 749-760 |
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10.1007/s00269-012-0529-5 doi (DE-627)OLC207237104X (DE-He213)s00269-012-0529-5-p DE-627 ger DE-627 rakwb eng 550 540 530 VZ BIODIV DE-30 fid Adjaoud, Omar verfasserin aut Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling 2012 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2012 Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. Grain boundary Forsterite Energy Excess free volume Molecular dynamics Marquardt, Katharina aut Jahn, Sandro aut Enthalten in Physics and chemistry of minerals Springer-Verlag, 1977 39(2012), 9 vom: 25. Juli, Seite 749-760 (DE-627)129323039 (DE-600)131393-9 (DE-576)014557398 0342-1791 nnns volume:39 year:2012 number:9 day:25 month:07 pages:749-760 https://doi.org/10.1007/s00269-012-0529-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC FID-BIODIV SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_32 GBV_ILN_40 GBV_ILN_70 GBV_ILN_2003 GBV_ILN_2018 GBV_ILN_2027 GBV_ILN_4277 GBV_ILN_4323 AR 39 2012 9 25 07 749-760 |
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Enthalten in Physics and chemistry of minerals 39(2012), 9 vom: 25. Juli, Seite 749-760 volume:39 year:2012 number:9 day:25 month:07 pages:749-760 |
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Enthalten in Physics and chemistry of minerals 39(2012), 9 vom: 25. Juli, Seite 749-760 volume:39 year:2012 number:9 day:25 month:07 pages:749-760 |
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Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling |
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Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling |
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atomic structures and energies of grain boundaries in $ mg_{2} $$ sio_{4} $ forsterite from atomistic modeling |
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Atomic structures and energies of grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite from atomistic modeling |
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Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. © Springer-Verlag 2012 |
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Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. © Springer-Verlag 2012 |
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Abstract Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in $ Mg_{2} $$ SiO_{4} $ forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector $$\frac{1}{2}[001]$$ associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates. © Springer-Verlag 2012 |
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