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Temperature-induced phase transition and Li self-diffusion in Li2C2: A first-principles study
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Stockholm Univ, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Stockholm Univ, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2019 (English)In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, no 2, article id 023602Article in journal (Refereed) Published
Abstract [en]

Lithium carbide, Li2C2, is a fascinating material that combines strong covalent and weak ionic bonding resulting in a wide range of unusual properties. The mechanism of its phase transition from the ground-state orthorhombic (Immm) to the high-temperature cubic (Fm (3) over barm) crystal structure is not well understood and here we elucidate it with help of first-principles calculations. We show that stabilization of the cubic phase is a result of a temperature-induced disorientation of the C-C dumbbells and their further thermal rotations. Due to these rotations rather large deviatoric stress, which is associated with the dumbbell alignment along one of the crystallographic axes, averages out making the cubic structure mechanically stable. At high temperature we observe a type-II superionic transition to a state of high Li self-diffusion involving collective ionic motion mediated by the formation of Frenkel pairs.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 3, no 2, article id 023602
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-155002DOI: 10.1103/PhysRevMaterials.3.023602ISI: 000459220000001OAI: oai:DiVA.org:liu-155002DiVA, id: diva2:1297529
Note

Funding Agencies|Swedish Research Council (VR) [2014-4750, 2014-3980]; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoping University [2009-00971]; Carl Tryggers Stiftelse (CTS) [16:198]

Available from: 2019-03-20 Created: 2019-03-20 Last updated: 2019-08-22

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