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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Jiang X., Molokeev M. S., Li W., Wu S., Lin Z., Wu Y., Chen C.
Заглавие : The mechanism of the area negative thermal expansion in KBe2BO3F2 family crystals: A first-principles study
Место публикации : J. Appl. Phys.: American Institute of Physics, 2016. - Vol. 119, Is. 5. - Ст.055901. - ISSN 00218979 (ISSN), DOI 10.1063/1.4941266
Примечания : Cited References: 56. - This work was supported by the National Scientific Foundations of China (Grant No. 11474292), the Special Foundation of the Director of Technical Institute of Physics and Chemistry (TIPC), and the Opening Project of the Key Laboratory of Cryogenics in TIPC, Chinese Academy of Sciences, China “863” Project (No. 2015AA034203) and “973” Project (No. 2014CB921301).
Предметные рубрики: PSEUDOPOTENTIALSSTATE
COMPRESSIBILITY
TETRAHEDRA
RANGE
STATE
Аннотация: A very recent study demonstrated that the KBe2BO3F2 (KBBF) family of crystals, including KBBF, RbBe2BO3F2, and CsBe2BO3F2, are the only known borates exhibiting a rarely occurring isotropic area negative thermal expansion (NTE) behavior, over a very large temperature range. In the present work, the NTE mechanism in these crystals is comprehensively investigated using the first-principles calculations. It is revealed that the area NTE behavior mainly originates from the concerted distortion of [BeO3F] tetrahedra in the two-dimensional [Be2BO3F2] framework with respect to temperature, while the [BO3] triangles remain almost rigid. Moreover, the different magnitude of NTE effect in the three crystals is attributed to the interaction difference between the alkali metal atoms (K, Rb, or Cs) and the [Be2BO3F2] layer. © 2016 AIP Publishing LLC.
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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Jiang, Xingxing, Molokeev M. S., Gong, Pifu, Yang, Y.i., Wang, Wei, Wang, Shuaihua, Wu, Shaofan, Wang, Yingxia, Huang, Rongjin, Li, Laifeng, Wu, Yicheng, Xing, Xianran, Lin, Zheshuai
Заглавие : Near-zero thermal expansion and high ultraviolet transparency in a borate crystal of Zn4B6O13
Коллективы : Special Foundation of the Director of Technical Institute of Physics and Chemistry (TIPC); National Scientific Foundations of China [11474292, 51401224]; China "863" project [2015AA034203]
Место публикации : Adv. Mater.: Wiley-VCH Verlag, 2016. - Vol. 28, Is. 36. - P.7936-7940. - ISSN 0935-9648, DOI 10.1002/adma.201601816. - ISSN 1521-4095(eISSN)
Примечания : Cited References:38. - The authors acknowledge Zhuohong Yin for useful discussion and Dr. Siyang Luo for the help in crystal fabrication. This work was supported by the Special Foundation of the Director of Technical Institute of Physics and Chemistry (TIPC), the National Scientific Foundations of China (Grant 11474292 and 51401224), and China "863" project (No. 2015AA034203).
Предметные рубрики: ZN4O(BO2)6
TETRAHEDRA
BEHAVIOR
RANGE
Аннотация: Intrinsic isotropic near-zero thermal expansion is discovered in borate crystal Zn4B6O13 with high transparency in the ultraviolet region. First-principles calculations demonstrate that the very low thermal expansion originates mainly from the invariability of the solid [B24O48] truncated octahedra that are fixed by the [Zn4O13] clusters in the ZBO structure.
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