References

najo

Nanosystems: Physics, Chemistry, Mathematics

Наносистемы: физика, химия, математика

2220-80542305-7971

Университет ИТМО

10.17586/2220-8054-2024-15-5-621-631

najo-112

Research Article

PHYSICS

ФИЗИКА

Magnesium based tin-silicon alloys under pressure: first-principles evolution search results

Оловянно-кремниевые сплавы на основе магния под давлением: результаты эволюционного поиска из первых принципов

Луняков

Ю. В.

Luniakov

Yuri V.

Yuri V. Luniakov

Radio Str. 5, 690041, Vladivostok

luniakov@mail.ru

Institute of Automation and Control Processes of the Far Eastern Branch of the Russian Academy of SciencesRussian Federation

2024

03062025

155621631

2025

Луняков Ю.В.

Luniakov Y.V.

Данная работа распространяется под лицензией Creative Commons Attribution 4.0.

This work is licensed under a Creative Commons Attribution 4.0 License.

https://nanojournal.ifmo.ru/jour/article/view/112

The search of minimal enthalpy structures of ternary magnesium alloys of different stoichiometry MgxSiySnz under pressure P ≤ 6 GPa has been performed using the software suite USPEX implementing the evolution algorithm combined with the density functional theory (DFT) approach. The evolutionary search has yielded new possible ternary compounds of the stoichiometries Mg12Si3Sn, Mg4SiSn and Mg6Si3Sn, which have negative enthalpy of formation at pressures in the range of 0 to 10 GPa and which are not substitution solutions. These compounds have metallic properties and formation energies comparable to those of binary silicides MgxSiy.

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.

Mg2SixSn1-xкристаллическая структурафазовые переходыгидростатическое давлениеэволюционный поисктеория функционала плотности

MgxSiySnzcrystal structurephase transitionshydrostatic pressureevolutional searchDensity Functional Theory

The results were obtained using the equipment of Shared Resource Center “Far Eastern Computing Resource” IACP FEB RAS (https://www.cc.dvo.ru). The research was carried out within the state assignment of IACP FEB RAS (Theme FWFW-2021-0001).

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The authors declare that there are no conflicts of interest present.