Thermal Defects in B2 Iron Aluminide

Abstract

Thermal defects in B2 FeAl samples with compositions between 49.5 and 54.7 at.% Fe were investigated using perturbed angular correlation of gamma rays (PAC). Vacancies on the Fe-sublattice were detected through quadrupole interactions induced at adjacent ¹¹¹In/Cd probe atoms on the Al-sublattice. Five high-frequency quadrupole-interaction signals were detected (greater than 50 Mrad/s) that are attributed to complexes involving 1, 2, 3, 4 and (with less certainty) 5 Fe-vacancies in the first neighbor shells of the probes. These attributions are based on (1) a comparison between measured quadrupole interaction parameters and point-charge calculations of electric-field gradients for possible vacancy-probe complexes; and (2) numerical simulation of the evolution of site fractions of probes in the complexes at lower temperatures. Measurements were made at temperatures up to 950 C. Assuming that the equilibrium high-temperature is the triple defect (2 Fe-vacancies and one Fe-antisite atom), measurements over the range 600–900 °C yield a formation enthalpy of 1.1(1) eV for the triple defect. Below about 600 °C, Fe-vacancies are quenched-in with a fractional concentration of the order of 1 at.% close to stoichiometry. However, quenched-in vacancies continue to jump over short distances and trap next to the impurity probes atoms in day-long measurements down to 200 °C. Simulations of site fractions below 700 °C were used to determine binding enthalpies of vacancies with probe complexes. Binding enthalpies obtained for the first four vacancies were 0.23, 0.23, 0.15 and 0.18 eV. Simulations in the range 200–700 °C suggest a negative value for the formation entropy. The negative value indicates either that triple defects stiffen the B2 lattice or that repulsive defectdefect interactions become important at the high defect concentrations in FeAl.