COMPUTER SIMULATION OF HYDROGENATED AND DEUTERATED CuTi AMORPHOUS ALLOYS

Neutron scattering experiments have been performed on amorphous CuxTi-|_x alloys with various amounts of hydrogen and deuterium. The combination of i) negative and positive scattering lengths of titanium and copper and ii) negative and positive scattering lengths of hydrogen and deuterium has been used to identify unambiguously the supplementary peaks which appear in the pair correlation curves of CuTIH and CuTID alloys. Taking into account these experimental results, a structural model has been built up by relaxing an assembly of Cu and Ti atoms in a modified Johnson potential. Then hydrogen and deuterium atoms have been introduced in this model and the resulting total pair correlation functions have been compared to the experimental ones.