Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2021

Phase diagram exploration of Tc–Al–B: from bulk Tc 2 AlB 2 to two-dimensional Tc 2 B 2

Résumé

In this study, the ternary phase diagram of the Tc–Al–B system is constructed by a combination of an evolutionary algorithm and density functional theory calculations. Four novel phases are predicted, including three binary compounds (P[1 with combining macron] Al7B15, Cmcm TcAl2, and C2 TcAl3) and one ternary compound (Cmmm Tc2AlB2). All predicted structures are mechanically, dynamically, and thermodynamically stable. Among the predicted phases, P[1 with combining macron] Al7B15 resembles the experimental structure of Al0.93B2 and Cmmm Tc2AlB2 corresponds to the 212-type MAB phase. Due to the in- and out-of-plane anisotropic chemical bonding in Cmmm Tc2AlB2, a tetragonal two-dimensional (2D) Tc2B2 structure could be possibly exfoliated by chemical removal of Al atoms. The electronic structure calculations indicate that the 2D Tc2B2 structure and its potential layered precursors are all metallic. Furthermore, the chemical reactivity of H, F, O and, OH ligands with the 2D Tc2B2 surface is studied and the associated 2D surface-functionalized Tc2B2 derivatives are found to be metallic. It is revealed that the F and O functional groups strengthen the surface atomic layer of 2D Tc2B2 and enhance the Young's moduli.

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Dates et versions

hal-04460986 , version 1 (01-04-2026)

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Heng Zhang, Junjie Wang, Mohammad Khazaei, Frédéric Guégan, Gilles Frapper. Phase diagram exploration of Tc–Al–B: from bulk Tc 2 AlB 2 to two-dimensional Tc 2 B 2. Physical Chemistry Chemical Physics, 2021, 23 (38), pp.22086-22095. ⟨10.1039/d1cp02116h⟩. ⟨hal-04460986⟩
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