Prediction on technetium triboride from first-principles calculations

Abstract Taking the Tc-B binary system as an example, here we report the first-principles prediction on new phases of technetium borides, TcB 3 , which has an unprecedented stoichiometry. Crystal structures, phase stability, electronic properties and mechanical properties of TcB 3 have been investigated using first-principles calculations. The hexagonal P 6 ¯ m 2 structure (No.187) TcB 3 with a high value of hardness (29 GPa) is energetically stable against decomposition into other compounds under pressures above 4 GPa, indicating that TcB 3 can be synthesized above this pressure.

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