Phonons and low thermal expansion in sodalite zinc borate ${\mathrm{Zn}}_{4}{\mathrm{B}}_{6}{\mathrm{O}}_{12}X(X=\mathrm{O},\mathrm{S},\mathrm{Se})$

Phonons and low thermal expansion in sodalite zinc borate ${Zn}_{4} B_{6} O_{12} X (X = O, S, Se)$

Zhongsheng Wei, Xingxing Jiang, Anthony E. Phillips, Zheshuai Lin, and Martin T. Dove

Phys. Rev. B 104, 174310 – Published 29 November 2021

Abstract

We examine isotropic near-zero thermal expansion in the cubic materials ${Zn}_{4} B_{6} O_{12} X (X = O, S, Se)$ using density functional theory calculations of the lattice dynamics within the Grüneisen approximation. The calculated thermal expansion is in excellent agreement with experiment. The near-zero thermal expansion is shown to arise from a balance between two specific groups of vibrations that favor positive and negative thermal expansion, respectively. This gives a clear general indicator of how crystal structures can be engineered to give near-zero thermal expansion.

Received 25 October 2021
Accepted 15 November 2021

DOI:https://doi.org/10.1103/PhysRevB.104.174310

Physics Subject Headings (PhySH)

Crystal structure Lattice dynamics Thermal expansion

Density functional calculations

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Zhongsheng Wei ^1,*, Xingxing Jiang ^2,*, Anthony E. Phillips ¹, Zheshuai Lin ^2,†, and Martin T. Dove ^3,4,5,1,‡

¹School of Physical and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, United Kingdom
²Key Laboratory of Functional Crystals and Laser Technology of the Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China
³College of Computer Science, Sichuan University, Chengdu 610065, China
⁴Department of Physics, School of Sciences, Wuhan University of Technology, 205 Luoshi Road, Hongshan district, Wuhan, Hubei 430070, China
⁵School of Mechanical Engineering, Dongguan University of Technology, 1st Daxue Road, Songshan Lake, Dongguan, Guangdong 523000, China

^*Joint first author.
^†zslin@mail.ipc.ac.cn
^‡martin.dove@icloud.com

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Vol. 104, Iss. 17 — 1 November 2021

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Physical Review B

covering condensed matter and materials physics

Phonons and low thermal expansion in sodalite zinc borate ${Zn}_{4} B_{6} O_{12} X (X = O, S, Se)$

Zhongsheng Wei, Xingxing Jiang, Anthony E. Phillips, Zheshuai Lin, and Martin T. Dove

Phys. Rev. B 104, 174310 – Published 29 November 2021

Abstract

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Physical Review B

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Phonons and low thermal expansion in sodalite zinc borate Zn4B6O12X(X=O,S,Se)

Zhongsheng Wei, Xingxing Jiang, Anthony E. Phillips, Zheshuai Lin, and Martin T. Dove

Phys. Rev. B 104, 174310 – Published 29 November 2021

Abstract

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Phonons and low thermal expansion in sodalite zinc borate ${Zn}_{4} B_{6} O_{12} X (X = O, S, Se)$