1998 年 39 巻 1 号 p. 147-153
Liquid-to-amorphous transition and amorphous-to-crystal transition processes of Ti–Al alloys were investigated by using constant-pressure, constant-temperature molecular dynamics techniques. Many-body interactions semi-empirically determined by the Embedded Atom Method were used. Thermodynamic properties obtained in the simulations were in good agreement with experimental measurements. Especially, the present simulation could reproduce the experimentally observed concentration range (40–85 at%Al) for amorphization. Structure analyses and the energetical consideration about the clusters found in the system revealed that the basic structure of amorphous states in the Ti–Al system is a network of icosahedral clusters stabilized by many-body effect.
