Experimental and theoretical studies on site preference of Ti in Nd2(Fe,Ti)14B

• Neutron diffraction and theoretic simulation were first used to study in Nd2(Fe,Ti)14B.
• We found that minor-addition of Ti can enlarge the size of unit cell and specific interplanar spacing.
• Ti atoms substitute Fe 8j2 site, which was consistent with powder neutron diffraction results.
• The substitution of Ti atom always makes the cell volume larger.

Alloying effects of Ti on crystallographic structure and magnetic moment of Nd2Fe14B was investigated by combining neutron diffraction and theoretic simulation. Minor-addition of Ti was found to enlarge the size of unit cell and specific interplanar spacing. Theoretical calculation shows Ti can stabilize theNd2Fe14B-type structure of Nd2Fe14−xTixB alloy. Ti atoms were found to prefer to substitute Fe atoms at the 8j2 sites, which has the biggest volume space among all six Fe sites and was consistent with powder neutron diffraction results.