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Article: Negative linear compressibility and unusual dynamic behavior of NaB3

TitleNegative linear compressibility and unusual dynamic behavior of NaB3
Authors
Issue Date2021
PublisherAmerican Physical Society. The Journal's web site is located at https://journals.aps.org/prmaterials/
Citation
Physical Review Materials, 2021, v. 5, p. article no. 035002 How to Cite?
AbstractFirst-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at ∼16 GPa, accompanied by a counterintuitive lattice expansion along the crystallographic a axis. This unusual compression behavior is identified as negative linear compressibility (NLC), which is dominantly attributed to the symmetry breaking of the boron framework. Meanwhile, the P4/mbm and Pbam phases form superionic conductors after undergoing a peculiar swap state at high temperature. Specifically, under 'warm'conditions the Na cation pairs exhibit a rare local exchange (rotation) behavior, which may be originated from the asymmetric energy barriers of different diffusion paths. The study of the NaB3 compound sheds light on a material with a combination of NLC and ion transportation at extreme conditions. © 2021 American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/300677
ISSN
2020 Impact Factor: 3.989
2020 SCImago Journal Rankings: 1.439

 

DC FieldValueLanguage
dc.contributor.authorHe, XL-
dc.contributor.authorPan, SN-
dc.contributor.authorChen, Y-
dc.contributor.authorWeng, XJ-
dc.contributor.authorWang, Z-
dc.contributor.authorYu, D-
dc.contributor.authorDong, X-
dc.contributor.authorSun, J-
dc.contributor.authorTian, Y-
dc.contributor.authorZhou, XF-
dc.date.accessioned2021-06-18T14:55:25Z-
dc.date.available2021-06-18T14:55:25Z-
dc.date.issued2021-
dc.identifier.citationPhysical Review Materials, 2021, v. 5, p. article no. 035002-
dc.identifier.issn2475-9953-
dc.identifier.urihttp://hdl.handle.net/10722/300677-
dc.description.abstractFirst-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at ∼16 GPa, accompanied by a counterintuitive lattice expansion along the crystallographic a axis. This unusual compression behavior is identified as negative linear compressibility (NLC), which is dominantly attributed to the symmetry breaking of the boron framework. Meanwhile, the P4/mbm and Pbam phases form superionic conductors after undergoing a peculiar swap state at high temperature. Specifically, under 'warm'conditions the Na cation pairs exhibit a rare local exchange (rotation) behavior, which may be originated from the asymmetric energy barriers of different diffusion paths. The study of the NaB3 compound sheds light on a material with a combination of NLC and ion transportation at extreme conditions. © 2021 American Physical Society.-
dc.languageeng-
dc.publisherAmerican Physical Society. The Journal's web site is located at https://journals.aps.org/prmaterials/-
dc.relation.ispartofPhysical Review Materials-
dc.rightsCopyright [2021] by The American Physical Society. This article is available online at [10.1103/PhysRevMaterials.5.035002].-
dc.titleNegative linear compressibility and unusual dynamic behavior of NaB3-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1103/PhysRevMaterials.5.035002-
dc.identifier.scopuseid_2-s2.0-85104252530-
dc.identifier.hkuros322979-
dc.identifier.volume5-
dc.identifier.spagearticle no. 035002-
dc.identifier.epagearticle no. 035002-
dc.publisher.placeUnited States-

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