| Инд. авторы: | Gavryushkin P.N., Behtenova A., Popov Z.I., Bakakin V.V., Likhacheva A.Y., Litasov K.D., Gavryushkin A. |
| Заглавие: | Toward Analysis of Structural Changes Common for Alkaline Carbonates and Binary Compounds: Prediction of High-Pressure Structures of Li2CO3, Na2CO3, and K2CO3 |
| Библ. ссылка: | Gavryushkin P.N., Behtenova A., Popov Z.I., Bakakin V.V., Likhacheva A.Y., Litasov K.D., Gavryushkin A. Toward Analysis of Structural Changes Common for Alkaline Carbonates and Binary Compounds: Prediction of High-Pressure Structures of Li2CO3, Na2CO3, and K2CO3 // Crystal Growth & Design. - 2016. - Vol.16. - Iss. 10. - P.5612-5617. - ISSN 1528-7483. - EISSN 1528-7505. |
| Внешние системы: | DOI: 10.1021/acs.cgd.5b01793; SCOPUS: 2-s2.0-84990211421; WoS: 000384952400007; |
| Реферат: | eng: The behavior of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of the pressure induced structural changes have appeared in the literature only sporadically. In this article we use evolutionary crystal structure prediction algorithms based on density functional theory to determine crystal structures of high-pressure phases of Li2CO3, Na2CO3, and K2CO3. Our calculations reveal several new structures for each compound in the pressure range of 0-100 GPa. Cation arrays of all high-pressure structures are of the AlB2 topological type. The comparison of cation arrays of ambient and high-pressure structures with that of binary A2B compounds indicates an analogy between high-pressure behavior of alkaline carbonates and alkaline sulfides (oxides, selenides, tellurides), which under compression go through the following series of phase transitions: anti-CaF2 → anti-PbCl2 → Ni2In → AlB2. All structures presented in this trend are realized in the high-pressure trend of alkaline carbonates, although some intermediary structures are omitted for particular compounds. © 2016 American Chemical Society.
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| Ключевые слова: | Density functional theory; Positive ions; Selenium compounds; Tellurium compounds; Alkaline carbonates; Binary compounds; Evolutionary crystal structure prediction; Crystal structure; Pressure ranges; High-pressure structures; High-pressure phasis; High-pressure behavior; Bins; Experimental investigations; Carbonates; |
| Издано: | 2016 |
| Физ. характеристика: | с.5612-5617 |