e/a Determination for the transition metal element TM in Al–Cu–TM–Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method

Abstract

Abstract By using the FLAPW-Fourier method, we could determine the e/a value for Al–Cu–TM–Si (TM = Fe and Ru) 1/1 – 1/1 – 1/1 approximants and several B2 compounds including CuZn, NiZn, NiAl, MnZn, and AlMg. The NiAl, NiZn and MnZn B2-compounds involving the transition metal element as a partner element are found to be no longer regarded as the 3/2 electron compounds. Moreover, we found that the e/a value is not uniquely assigned to a given transition metal element but depends on its surrounding environments. Hence, it is difficult to use it as a universal parameter in an alloy design.