Bulk modulus of Sc₂O₃: Ab initio calculations and experimental results

The bulk modulus of scandia is evaluated by ab initio calculation, based on density functional theory, and compared with bulk modulus measurement on nearly fully dense scandia and with the value attained from the equation of state based on diamond anvil cell measurements. The current results are in the upper range of the bulk moduli results in the literature. The scatter in the literature results might be explained by the differences in the specific volumes of the measured and calculated cases. For the specific volume of 59.65 ± 0.07 Å ³ the average measured isothermal bulk modulus of scandia from the present study and recent literature results is 188 10 GPa.