The B2 phase of Nb-rich alloys in the Nb-Ti-Al system was simulated by using the embedded atom method. Two compositions were examined: Nb-15Al-10Ti and Nb-15Al-40at%Ti. Planar defects, including antiphase boundaries, twins and free surfaces were also simulated. The average relaxed antiphase boundary energies in the ternary Nb-rich alloys were found to range from 163 to 31mJ/m2 for alloys containing 15at%Al and 10 to 40at%Ti; in agreement with experimental studies.

Embedded Atom Simulation of the B2 Phase in Nb-Ti-Al. C.Jones, D.Farkas: Computational Materials Science, 1996, 6[3], 231-9