Revealing phase relations between Fe2B7and FeB4and hypothetical Fe2B7-type Ru2B7and Os2B7: first-principles calculations

The precise determination of atomic position of materials is critical for understanding the relationship between structure and properties, especially for compounds with light elements of boron and single or multiple transition metals. In this work, the single crystal X-ray diffraction is employed to analyze the atomic positions of Co2MoB4 and Fe2MoB4 with a Ta3B4-type structure, and it is found that the lengths of B-B bonds connecting the two zig-zag boron chains are 1.86 Å and 1.87 Å, but previously unreported 1.4 Å. Co and Fe atoms occupy the same crystallographic position in lattice for the doped samples and the valence is close to the metal itself, and Co/Fe K-edge X-ray Absorption Fine Structure(XAFS) spectra of borides with different ratios of Co to Fe are collected to detect the local environment and chemical valence of Co and Fe. Vickers hardness and nano indentation measurements are performed, together with the Density Functional Theory (DFT) calculations. Finally, Co2MoB4 possess better thermal stability than Fe2MoB4 evaluated by Thermogravimetric Differential Thermal Analysis (TG-DTA) results.

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Revealing phase relations between Fe₂B₇and FeB₄and hypothetical Fe₂B₇-type Ru₂B₇and Os₂B₇: first-principles calculations

Abstract: Fe2B7 + B is suggested to be an alternative route to obtain hard superconducting FeB4 due to the similar enthalpy.

Cited by 2 publications

References 43 publications

Structural Peculiarities of Niresist Grade Cast Iron after Boriding

Structural Peculiarities of Niresist Grade Cast Iron after Boriding

Structure Determination, Mechanical Properties, Thermal Stability of Co2MoB4 and Fe2MoB4

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