Soft Phonon Mode Triggering Fast Ag Diffusion in Superionic Argyrodite Ag8GeSe6
The structural coexistence of dual rigid and mobile sublattices in superionic Argyrodites yields ultralow lattice thermal conductivity along with decent electrical and ionic conductivities and therefore attracts intense interest for batteries, fuel cells, and thermoelectric applications. However, a...
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| Veröffentlicht in: | Small (Weinheim an der Bergstrasse, Germany) Germany), 2023-12, Vol.19 (49), p.n/a |
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| creator | Shen, Xingchen Koza, Michael Marek Tung, Yung‐Hsiang Ouyang, Niuchang Yang, Chun‐Chuen Wang, Chen Chen, Yue Willa, Kristin Heid, Rolf Zhou, Xiaoyuan Weber, Frank |
| description | The structural coexistence of dual rigid and mobile sublattices in superionic Argyrodites yields ultralow lattice thermal conductivity along with decent electrical and ionic conductivities and therefore attracts intense interest for batteries, fuel cells, and thermoelectric applications. However, a comprehensive understanding of their underlying lattice and diffusive dynamics in terms of the interplay between phonons and mobile ions is missing. Herein, inelastic neutron scattering is employed to unravel that phonon softening on heating to Tc ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag8GeSe6. Ab initio molecular dynamics simulations reproduce the experimental neutron scattering signals and identify the partially ultrafast Ag diffusion with a large diffusion coefficient of 10−4 cm−2 s−1. The study illustrates the microscopic interconnection between soft phonons and mobile ions and provides a paradigm for an intertwined interaction of the lattice and diffusive dynamics in superionic materials.
Innelastic neutron scattering and Ab‐initio molecular dynamics simulations are employed to unravel that phonon softening on heating to Tc ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag8GeSe6, which illustrates the microscopic interconnection between soft phonons and mobile ions in superionic materials. |
| doi_str_mv | 10.1002/smll.202305048 |
| format | Article |
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Innelastic neutron scattering and Ab‐initio molecular dynamics simulations are employed to unravel that phonon softening on heating to Tc ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag8GeSe6, which illustrates the microscopic interconnection between soft phonons and mobile ions in superionic materials.</description><identifier>ISSN: 1613-6810</identifier><identifier>EISSN: 1613-6829</identifier><identifier>DOI: 10.1002/smll.202305048</identifier><language>eng</language><publisher>Weinheim: Wiley Subscription Services, Inc</publisher><subject>Diffusion coefficient ; Diffusion rate ; Electrical resistivity ; fast diffusion ; Fuel cells ; Inelastic scattering ; Molecular dynamics ; Nanotechnology ; Neutron scattering ; Phonons ; soft phonons ; superionic argyrodites ; Thermal conductivity ; thermoelectrics</subject><ispartof>Small (Weinheim an der Bergstrasse, Germany), 2023-12, Vol.19 (49), p.n/a</ispartof><rights>2023 The Authors. Small published by Wiley‐VCH GmbH</rights><rights>2023. This article is published under http://creativecommons.org/licenses/by-nc-nd/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0003-1293-1067</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fsmll.202305048$$EPDF$$P50$$Gwiley$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fsmll.202305048$$EHTML$$P50$$Gwiley$$Hfree_for_read</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids></links><search><creatorcontrib>Shen, Xingchen</creatorcontrib><creatorcontrib>Koza, Michael Marek</creatorcontrib><creatorcontrib>Tung, Yung‐Hsiang</creatorcontrib><creatorcontrib>Ouyang, Niuchang</creatorcontrib><creatorcontrib>Yang, Chun‐Chuen</creatorcontrib><creatorcontrib>Wang, Chen</creatorcontrib><creatorcontrib>Chen, Yue</creatorcontrib><creatorcontrib>Willa, Kristin</creatorcontrib><creatorcontrib>Heid, Rolf</creatorcontrib><creatorcontrib>Zhou, Xiaoyuan</creatorcontrib><creatorcontrib>Weber, Frank</creatorcontrib><title>Soft Phonon Mode Triggering Fast Ag Diffusion in Superionic Argyrodite Ag8GeSe6</title><title>Small (Weinheim an der Bergstrasse, Germany)</title><description>The structural coexistence of dual rigid and mobile sublattices in superionic Argyrodites yields ultralow lattice thermal conductivity along with decent electrical and ionic conductivities and therefore attracts intense interest for batteries, fuel cells, and thermoelectric applications. However, a comprehensive understanding of their underlying lattice and diffusive dynamics in terms of the interplay between phonons and mobile ions is missing. Herein, inelastic neutron scattering is employed to unravel that phonon softening on heating to Tc ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag8GeSe6. Ab initio molecular dynamics simulations reproduce the experimental neutron scattering signals and identify the partially ultrafast Ag diffusion with a large diffusion coefficient of 10−4 cm−2 s−1. The study illustrates the microscopic interconnection between soft phonons and mobile ions and provides a paradigm for an intertwined interaction of the lattice and diffusive dynamics in superionic materials.
Innelastic neutron scattering and Ab‐initio molecular dynamics simulations are employed to unravel that phonon softening on heating to Tc ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag8GeSe6, which illustrates the microscopic interconnection between soft phonons and mobile ions in superionic materials.</description><subject>Diffusion coefficient</subject><subject>Diffusion rate</subject><subject>Electrical resistivity</subject><subject>fast diffusion</subject><subject>Fuel cells</subject><subject>Inelastic scattering</subject><subject>Molecular dynamics</subject><subject>Nanotechnology</subject><subject>Neutron scattering</subject><subject>Phonons</subject><subject>soft phonons</subject><subject>superionic argyrodites</subject><subject>Thermal conductivity</subject><subject>thermoelectrics</subject><issn>1613-6810</issn><issn>1613-6829</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>24P</sourceid><recordid>eNo9kF1LwzAUhoMoOKe3Xge87szH0iaXY7opdEzovA5dc1IzuqYmLbJ_b2Wyq3MO5-F94UHokZIZJYQ9x2PTzBhhnAgyl1doQlPKk1QydX3ZKblFdzEeCOGUzbMJ2hbe9vjjy7e-xRtvAO-Cq2sIrq3xqow9XtT4xVk7RDcSrsXF0I1f37oKL0J9Ct64HkZKrqGA9B7d2LKJ8PA_p-hz9bpbviX5dv2-XORJxzIuE6aENRyEYQCiJJLLLDOGUauqvZUESCZMaqkFqcReKphXgqUmI6Tkag9Vxafo6ZzbBf89QOz1wQ-hHSs1k0pxkVKqRkqdqR_XwEl3wR3LcNKU6D9j-s-YvhjTxSbPLxf_BcpyYWA</recordid><startdate>20231206</startdate><enddate>20231206</enddate><creator>Shen, Xingchen</creator><creator>Koza, Michael Marek</creator><creator>Tung, Yung‐Hsiang</creator><creator>Ouyang, Niuchang</creator><creator>Yang, Chun‐Chuen</creator><creator>Wang, Chen</creator><creator>Chen, Yue</creator><creator>Willa, Kristin</creator><creator>Heid, Rolf</creator><creator>Zhou, Xiaoyuan</creator><creator>Weber, Frank</creator><general>Wiley Subscription Services, Inc</general><scope>24P</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0003-1293-1067</orcidid></search><sort><creationdate>20231206</creationdate><title>Soft Phonon Mode Triggering Fast Ag Diffusion in Superionic Argyrodite Ag8GeSe6</title><author>Shen, Xingchen ; Koza, Michael Marek ; Tung, Yung‐Hsiang ; Ouyang, Niuchang ; Yang, Chun‐Chuen ; Wang, Chen ; Chen, Yue ; Willa, Kristin ; Heid, Rolf ; Zhou, Xiaoyuan ; Weber, Frank</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p2738-295fd3e5d2ee5a083877dd21f9cbf80e075d6f1fe895b89e4c526d700a39becc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Diffusion coefficient</topic><topic>Diffusion rate</topic><topic>Electrical resistivity</topic><topic>fast diffusion</topic><topic>Fuel cells</topic><topic>Inelastic scattering</topic><topic>Molecular dynamics</topic><topic>Nanotechnology</topic><topic>Neutron scattering</topic><topic>Phonons</topic><topic>soft phonons</topic><topic>superionic argyrodites</topic><topic>Thermal conductivity</topic><topic>thermoelectrics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shen, Xingchen</creatorcontrib><creatorcontrib>Koza, Michael Marek</creatorcontrib><creatorcontrib>Tung, Yung‐Hsiang</creatorcontrib><creatorcontrib>Ouyang, Niuchang</creatorcontrib><creatorcontrib>Yang, Chun‐Chuen</creatorcontrib><creatorcontrib>Wang, Chen</creatorcontrib><creatorcontrib>Chen, Yue</creatorcontrib><creatorcontrib>Willa, Kristin</creatorcontrib><creatorcontrib>Heid, Rolf</creatorcontrib><creatorcontrib>Zhou, Xiaoyuan</creatorcontrib><creatorcontrib>Weber, Frank</creatorcontrib><collection>Wiley Online Library Open Access</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Small (Weinheim an der Bergstrasse, Germany)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shen, Xingchen</au><au>Koza, Michael Marek</au><au>Tung, Yung‐Hsiang</au><au>Ouyang, Niuchang</au><au>Yang, Chun‐Chuen</au><au>Wang, Chen</au><au>Chen, Yue</au><au>Willa, Kristin</au><au>Heid, Rolf</au><au>Zhou, Xiaoyuan</au><au>Weber, Frank</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Soft Phonon Mode Triggering Fast Ag Diffusion in Superionic Argyrodite Ag8GeSe6</atitle><jtitle>Small (Weinheim an der Bergstrasse, Germany)</jtitle><date>2023-12-06</date><risdate>2023</risdate><volume>19</volume><issue>49</issue><epage>n/a</epage><issn>1613-6810</issn><eissn>1613-6829</eissn><abstract>The structural coexistence of dual rigid and mobile sublattices in superionic Argyrodites yields ultralow lattice thermal conductivity along with decent electrical and ionic conductivities and therefore attracts intense interest for batteries, fuel cells, and thermoelectric applications. However, a comprehensive understanding of their underlying lattice and diffusive dynamics in terms of the interplay between phonons and mobile ions is missing. Herein, inelastic neutron scattering is employed to unravel that phonon softening on heating to Tc ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag8GeSe6. Ab initio molecular dynamics simulations reproduce the experimental neutron scattering signals and identify the partially ultrafast Ag diffusion with a large diffusion coefficient of 10−4 cm−2 s−1. The study illustrates the microscopic interconnection between soft phonons and mobile ions and provides a paradigm for an intertwined interaction of the lattice and diffusive dynamics in superionic materials.
Innelastic neutron scattering and Ab‐initio molecular dynamics simulations are employed to unravel that phonon softening on heating to Tc ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag8GeSe6, which illustrates the microscopic interconnection between soft phonons and mobile ions in superionic materials.</abstract><cop>Weinheim</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/smll.202305048</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0003-1293-1067</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Diffusion coefficient Diffusion rate Electrical resistivity fast diffusion Fuel cells Inelastic scattering Molecular dynamics Nanotechnology Neutron scattering Phonons soft phonons superionic argyrodites Thermal conductivity thermoelectrics |
| title | Soft Phonon Mode Triggering Fast Ag Diffusion in Superionic Argyrodite Ag8GeSe6 |
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