Ba3(BO3)2: the first example of dynamic disorder in a borate crystal

被引：3

作者：

Sagatov, Nursultan E. ^{[1
,2
]}

Gavryushkin, Pavel N. ^{[1
,2
]}

Bekker, Tatyana B. ^{[1
,2
,3
]}

Litasov, Konstantin D. ^{[4
,5
]}

机构：

[1] Russian Acad Sci, Sobolev Inst Geol & Mineral, Siberian Branch, Novosibirsk 630090, Russia

[2] Novosibirsk State Univ, Novosibirsk 630090, Russia

[3] Novosibirsk State Univ Architecture Design & Arts, Novosibirsk 630099, Russia

[4] Russian Acad Sci, Vereshchagin Inst High Pressure Phys, Moscow 108840, Russia

[5] Russian Acad Sci, Fersman Mineral Museum, Moscow 119071, Russia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 27期

基金：

俄罗斯科学基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; PHASE-TRANSITION; NEUTRON-DIFFRACTION; CALCITE;

D O I：

10.1039/d2cp01846b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on ab initio molecular dynamic simulations, dynamic disorder of [BO3] groups in theBa(3)(BO3)(2) compound has been established. This is the first example of dynamic disorder in borates. It has been shown that static disorder of BO3 groups in the Ba-3(BO3)(2) crystals [Bekker et al., J. Am. Ceram. Soc., 2018, 101, 450] can be the result of quenching of dynamically disordered high-temperature modifications.

引用

页码：16437 / 16441

页数：5

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