Evolutionary search for new compounds in the Ti–Si system

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

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number102201
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume71
DOIs
Publication statusPublished - Dec 2020

Keywords

  • DFT
  • Predicted structures
  • Silicides
  • Ti–Si
  • USPEX

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