Оловянно-кремниевые сплавы на основе магния под давлением: результаты эволюционного поиска из первых принципов
https://doi.org/10.17586/2220-8054-2024-15-5-621-631
Аннотация
C помощью пакета программ USPEX, реализующих эволюционные алгоритмы на базе теории функционала плотности (ТФП), был проведен поиск оптимальных структур смешанного станнидосилицида магния разной стехиометрии MgxSiySnz под давлением P ≤ 6 GPa. В результате эволюционного поиска были обнаружены новые структуры составов Mg12Si3Sn, Mg4SiSn and Mg6Si3Sn, которые имеют отрицательную энтальпию образования в диапазоне давлений 0 < P ≤ 10 GPa и не являются твердыми растворами. Эти структуры имеют металлические свойства и характеризуются энергией формирования, сравнимой с энергией формирования бинарных силицидов MgxSiy.
Об авторе
Ю. В. Луняков
Institute of Automation and Control Processes of the Far Eastern Branch of the Russian Academy of Sciences
Россия
Россия
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Рецензия
Для цитирования:
Луняков Ю.В. Оловянно-кремниевые сплавы на основе магния под давлением: результаты эволюционного поиска из первых принципов. Наносистемы: физика, химия, математика. 2024;15(5):621-631. https://doi.org/10.17586/2220-8054-2024-15-5-621-631
For citation:
Luniakov Yu.V. Magnesium based tin-silicon alloys under pressure: first-principles evolution search results. Nanosystems: Physics, Chemistry, Mathematics. 2024;15(5):621-631. https://doi.org/10.17586/2220-8054-2024-15-5-621-631
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