Structural observation of amorphous (Ti0.676Zr0.324)D0.31 by neutron and X-ray diffraction

Neutron and X-ray diffraction were used to elucidate the structure of amorphous (Ti0.676Zr0.324)D0.31 prepared by mechanical milling under a deuterium gas atmosphere. Moreover, reverse Monte Carlo modeling was employed to obtain further insight into the location of the deuterium atoms. The results informed us that deuterium atoms are located in the tetrahedral sites formed by Ti and Zr. Additionally, it was found that about 93% of the deuterium atoms locate in the tetrahedral sites and about 40% occupy the holes of tetrahedral units consisting of 3Ti + 1Zr.