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.
|Number of pages||6|
|Journal||Solid State Sciences|
|Publication status||Published - Dec 2010|