The mechanical properties of Ni–Ta crystallization and binary bulk metallic glasses (BMG) were investigated for this study at the nanoscale. First, the Ta9Ni3 crystals are formed by space group, and
structures with different ratios (Ta1Ni1, BTa8Ni4, BTa9Ni3, BTa7Ni5 were put into unit cell randomly.
The optimizations of BMG structures are performed by Density functional theory (DFT) calculation to find the stable amorphous structures and corresponding energy. The FMM is utilized to obtain the suitable parameters of tight-binding potential by stable amorphous structures and corresponding
energies. Finally, we employ molecular dynamics (MD) simulation to study mechanical properties of Ni/Ta crystallization and BMG, such as atomistic stress–strain, plastic and elastic deformation,and elastic modulus.
