Topological structural analysis and dynamical properties in MgSiO3 liquid under compression
In this paper, we report the changes in structural and dynamical properties of a MgSiO 3 liquid under compression via molecular dynamics simulation. The short-range order is analyzed through the bond angles and bond lengths of the structural units, and the mean coordination number of both Si and Mg...
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| Veröffentlicht in: | The European physical journal. B, Condensed matter physics Condensed matter physics, 2022-04, Vol.95 (4), Article 62 |
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| container_title | The European physical journal. B, Condensed matter physics |
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| creator | Van Yen, Nguyen Plan, Emmanuel L. C. VI M. Kien, Pham Huu Nguyen, Anh Tien Van Hong, Nguyen Phan, Haidang |
| description | In this paper, we report the changes in structural and dynamical properties of a MgSiO
3
liquid under compression via molecular dynamics simulation. The short-range order is analyzed through the bond angles and bond lengths of the structural units, and the mean coordination number of both Si and Mg metals is found to increase with pressure. Intermediate-range order, characterized by the number of OT
y
links and of corner-, edge- and face-sharing bonds between two neighboring units, suggests the formation of Si–O- and Mg–O-rich regions in the magnesium silicate liquid. The self-diffusion and viscosity coefficients are then calculated to characterize the system dynamics and are found to be in good agreement with previous experiments and simulations. Most importantly, our result suggests a relationship between structural and dynamic heterogeneity of liquid magnesium silicates, particularly at high pressure.
Graphical abstract |
| doi_str_mv | 10.1140/epjb/s10051-022-00313-0 |
| format | Article |
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3
liquid under compression via molecular dynamics simulation. The short-range order is analyzed through the bond angles and bond lengths of the structural units, and the mean coordination number of both Si and Mg metals is found to increase with pressure. Intermediate-range order, characterized by the number of OT
y
links and of corner-, edge- and face-sharing bonds between two neighboring units, suggests the formation of Si–O- and Mg–O-rich regions in the magnesium silicate liquid. The self-diffusion and viscosity coefficients are then calculated to characterize the system dynamics and are found to be in good agreement with previous experiments and simulations. Most importantly, our result suggests a relationship between structural and dynamic heterogeneity of liquid magnesium silicates, particularly at high pressure.
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3
liquid under compression via molecular dynamics simulation. The short-range order is analyzed through the bond angles and bond lengths of the structural units, and the mean coordination number of both Si and Mg metals is found to increase with pressure. Intermediate-range order, characterized by the number of OT
y
links and of corner-, edge- and face-sharing bonds between two neighboring units, suggests the formation of Si–O- and Mg–O-rich regions in the magnesium silicate liquid. The self-diffusion and viscosity coefficients are then calculated to characterize the system dynamics and are found to be in good agreement with previous experiments and simulations. Most importantly, our result suggests a relationship between structural and dynamic heterogeneity of liquid magnesium silicates, particularly at high pressure.
Graphical abstract</description><subject>Complex Systems</subject><subject>Condensed Matter Physics</subject><subject>Coordination numbers</subject><subject>Enstatite</subject><subject>Fluid- and Aerodynamics</subject><subject>Heterogeneity</subject><subject>Magnesium silicates</subject><subject>Molecular dynamics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Regular Article - Solid State and Materials</subject><subject>Self diffusion</subject><subject>Short range order</subject><subject>Silicates</subject><subject>Silicon</subject><subject>Solid State Physics</subject><subject>Structural analysis</subject><subject>System dynamics</subject><issn>1434-6028</issn><issn>1434-6036</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNqFkD1PwzAQhi0EEqXwG4jEbHr-iJOMqOJLAnWgTAyW49iVqzRO7WTov8dtEIxM9w7vc7p7ELolcE8Ih4Xpt_UiEoCcYKAUAzDCMJyhGeGMYwFMnP9mWl6iqxi3AEAE4TP0tfa9b_3GadVmcQijHsaQoupUe4guptBkzaFTu1OjD743YXAmZq7L3jcfbsWy1u1H12Rj15iQab_rg4nR-e4aXVjVRnPzM-fo8-lxvXzBb6vn1-XDG9aM8QE3uQbOoaKWVKYqRGWsBSMEK2tuK0rrOhe6rFWeW8Z1SUVVkJoxnVNluagpm6O7aW-6bj-aOMitH0N6IEoquMiLgrMitYqppYOPMRgr--B2KhwkAXk0KY8m5WRSJpPyZFJCIsuJjInoNib87f8P_QZJ_nr5</recordid><startdate>20220401</startdate><enddate>20220401</enddate><creator>Van Yen, Nguyen</creator><creator>Plan, Emmanuel L. C. VI M.</creator><creator>Kien, Pham Huu</creator><creator>Nguyen, Anh Tien</creator><creator>Van Hong, Nguyen</creator><creator>Phan, Haidang</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0003-2268-424X</orcidid></search><sort><creationdate>20220401</creationdate><title>Topological structural analysis and dynamical properties in MgSiO3 liquid under compression</title><author>Van Yen, Nguyen ; Plan, Emmanuel L. C. VI M. ; Kien, Pham Huu ; Nguyen, Anh Tien ; Van Hong, Nguyen ; Phan, Haidang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c334t-d5c044092f19e9769eff0e6638b4f922bb56c8ba55f34c826971b33c52af46b23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Complex Systems</topic><topic>Condensed Matter Physics</topic><topic>Coordination numbers</topic><topic>Enstatite</topic><topic>Fluid- and Aerodynamics</topic><topic>Heterogeneity</topic><topic>Magnesium silicates</topic><topic>Molecular dynamics</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Regular Article - Solid State and Materials</topic><topic>Self diffusion</topic><topic>Short range order</topic><topic>Silicates</topic><topic>Silicon</topic><topic>Solid State Physics</topic><topic>Structural analysis</topic><topic>System dynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Van Yen, Nguyen</creatorcontrib><creatorcontrib>Plan, Emmanuel L. C. VI M.</creatorcontrib><creatorcontrib>Kien, Pham Huu</creatorcontrib><creatorcontrib>Nguyen, Anh Tien</creatorcontrib><creatorcontrib>Van Hong, Nguyen</creatorcontrib><creatorcontrib>Phan, Haidang</creatorcontrib><collection>CrossRef</collection><jtitle>The European physical journal. B, Condensed matter physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Van Yen, Nguyen</au><au>Plan, Emmanuel L. C. VI M.</au><au>Kien, Pham Huu</au><au>Nguyen, Anh Tien</au><au>Van Hong, Nguyen</au><au>Phan, Haidang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Topological structural analysis and dynamical properties in MgSiO3 liquid under compression</atitle><jtitle>The European physical journal. B, Condensed matter physics</jtitle><stitle>Eur. Phys. J. B</stitle><date>2022-04-01</date><risdate>2022</risdate><volume>95</volume><issue>4</issue><artnum>62</artnum><issn>1434-6028</issn><eissn>1434-6036</eissn><abstract>In this paper, we report the changes in structural and dynamical properties of a MgSiO
3
liquid under compression via molecular dynamics simulation. The short-range order is analyzed through the bond angles and bond lengths of the structural units, and the mean coordination number of both Si and Mg metals is found to increase with pressure. Intermediate-range order, characterized by the number of OT
y
links and of corner-, edge- and face-sharing bonds between two neighboring units, suggests the formation of Si–O- and Mg–O-rich regions in the magnesium silicate liquid. The self-diffusion and viscosity coefficients are then calculated to characterize the system dynamics and are found to be in good agreement with previous experiments and simulations. Most importantly, our result suggests a relationship between structural and dynamic heterogeneity of liquid magnesium silicates, particularly at high pressure.
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| subjects | Complex Systems Condensed Matter Physics Coordination numbers Enstatite Fluid- and Aerodynamics Heterogeneity Magnesium silicates Molecular dynamics Physics Physics and Astronomy Regular Article - Solid State and Materials Self diffusion Short range order Silicates Silicon Solid State Physics Structural analysis System dynamics |
| title | Topological structural analysis and dynamical properties in MgSiO3 liquid under compression |
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