Magnesium based tin-silicon alloys under pressure: first-principles evolution search results
https://doi.org/10.17586/2220-8054-2024-15-5-621-631
Abstract
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.
Keywords
MgxSiySnz,
crystal structure,
phase transitions,
hydrostatic pressure,
evolutional search,
Density Functional Theory
Supporting agencies: 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).
About the Author
Yuri V. Luniakov
Institute of Automation and Control Processes of the Far Eastern Branch of the Russian Academy of Sciences
Russian Federation
Russian Federation
Yuri V. Luniakov
Radio Str. 5, 690041, Vladivostok
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Review
For citations:
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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