Low-Temperature Predicted Structures of Ag2S (Silver Sulfide)
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Low-Temperature Predicted Structures of Ag2S (Silver Sulfide)
|
|
| Автор |
Sadovnikov, S. I.
Kostenko, M. G. Gusev, A. I. Lukoyanov, A. V. |
|
| Тематика |
CRYSTAL STRUCTURE PREDICTIONS
ELASTIC CONSTANTS ELECTRONIC STRUCTURE FORMATION ENTHALPY HARDNESS MECHANICAL STABILITY SILVER SULFIDE |
|
| Описание |
Silver sulfide phases, such as body-centered cubic argentite and monoclinic acanthite, are widely known. Traditionally, acanthite is regarded as the only low-temperature phase of silver sulfide. However, the possible existence of other low-temperature phases of silver sulfide cannot be ruled out. Until now, there have been only a few suggestions about low-temperature Ag2S phases that differ from monoclinic acanthite. The lack of a uniform approach has hampered the prediction of such phases. In this work, the use of such an effective tool as an evolutionary algorithm for the first time made it possible to perform a broad search for the model Ag2S phases of silver sulfide, which are low-temperature with respect to cubic argentite. The possibility of forming Ag2S phases with cubic, tetragonal, orthorhombic, trigonal, monoclinic, and triclinic symmetry is considered. The calculation of the cohesion energy and the formation enthalpy show, for the first time, that the formation of low-symmetry Ag2S phases is energetically most favorable. The elastic stiffness constants cij of all predicted Ag2S phases are computed, and their mechanical stability is determined. The densities of the electronic states of the predicted Ag2S phases are calculated. The prediction of low-temperature Ag2S structures indicates the possibility of synthesizing new silver sulfide phases with improved properties. © 2023 by the authors.
Russian Science Foundation, RSF: 19-79-10101-П This research was supported by the Russian Science Foundation (grant no. 19-79-10101-П) through the Institute of Solid State Chemistry of the Ural Branch of the RAS. The computations were performed on the Uran supercomputer at IMM UB RAS. Crystal structures were visualized using the VESTA software. |
|
| Дата |
2024-04-05T16:34:25Z
2024-04-05T16:34:25Z 2023 |
|
| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
|
| Идентификатор |
Sadovnikov, SI, Kostenko, MG, Gusev, AI & Lukoyanov, AV 2023, 'Low-Temperature Predicted Structures of Ag2S (Silver Sulfide)', Nanomaterials, Том. 13, № 19, 2638. https://doi.org/10.3390/nano13192638
Sadovnikov, S. I., Kostenko, M. G., Gusev, A. I., & Lukoyanov, A. V. (2023). Low-Temperature Predicted Structures of Ag2S (Silver Sulfide). Nanomaterials, 13(19), [2638]. https://doi.org/10.3390/nano13192638 2079-4991 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85173850553&doi=10.3390%2fnano13192638&partnerID=40&md5=ba24624df4629076e93820589f9e8c05 https://www.mdpi.com/2079-4991/13/19/2638/pdf?version=1695699642 http://elar.urfu.ru/handle/10995/130852 10.3390/nano13192638 85173850553 001085059300001 |
|
| Язык |
en
|
|
| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//19-79-10101
|
|
| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
|
| Формат |
application/pdf
|
|
| Издатель |
Multidisciplinary Digital Publishing Institute (MDPI)
|
|
| Источник |
Nanomaterials
Nanomaterials |
|