In situ synchrotron X-ray diffraction study of the formation of TaB2 from the elements in a laser heated diamond anvil cell

In situ synchrotron X-ray diffraction was used to observe the reaction induced by laser heating of a mixture of tantalum and boron in a diamond anvil cell. Laser heating at pressures of 12 and 24 GPa resulted in the formation of TaB2. The bulk modulus of TaB2 (B0 = 341(7) GPa) was determined from a fit of a second-order Birch–Murnaghan equation of state to the p−V data. Density functional theory based calculations complemented the experimental observations and were used to obtain the full tensor of elastic stiffness coefficients. The choice of the most appropriate exchange-correlation functional for the description of elastic properties is discussed.

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