Evolutionary search for new compounds in the Ti–Si system

D. O. Poletaev, D. A. Aksyonov, A. G. Lipnitskii

Результат исследований: Вклад в журналСтатьярецензирование

3 Цитирования (Scopus)

Аннотация

In this work, the results of the evolutionary variable-composition search for binary compounds in the Ti–Si system are presented. The evolutionary algorithm did not find any new stable structures of silicides at 0 K and 0GPa. On the other hand, many low-energy metastable and unstable structures are predicted. The 33 predicted and 10 known from literature but previously unstudied structures of compounds with low formation energies with respect to the ground-state line are analyzed. The mechanical properties, electronic band structures, densities of states, and temperature dependencies of thermodynamic stability of 17 dynamically stable previously unstudied structures are calculated.

Язык оригиналаАнглийский
Номер статьи102201
ЖурналCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Том71
DOI
СостояниеОпубликовано - дек. 2020

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