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Evolutionary search for new compounds in the Ti–Si system AITranslate

D.O. Poletaev; D.A. Aksyonov; A.G. Lipnitskii
Belgorod State University; Skolkovo Institute of Science and Technology; Belgorod State University
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Publisher: Elsevier
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Abstract AITranslate

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 0 GPa . 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. Graphical abstract Download : Download high-res image (301KB) Download : Download full-size image

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DOI：https://doi.org/10.1016/j.calphad.2020.102201

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Citation Information:

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 0 GPa . 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. Graphical abstract Download : Download high-res image (301KB) Download : Download full-size image

quote

GB/T 7714-2015 [1] D.O. Poletaev, D.A. Aksyonov, A.G. Lipnitskii. Calphad, 2020(71). DOI:10.1016/j.calphad.2020.102201.
MLA [1] D.O. Poletaev, et al., Calphad, no. 71, 2020, https://doi.org/10.1016/j.calphad.2020.102201.
APA [1] D.O. Poletaev, D.A. Aksyonov, & A.G. Lipnitskii. (2020). Calphad(71). https://doi.org/10.1016/j.calphad.2020.102201
IEEE [1] D.O. Poletaev, D.A. Aksyonov, and A.G. Lipnitskii, Calphad, no. 71, 2020, doi: 10.1016/j.calphad.2020.102201.