MAEAM Simulation on the Formation and Migration of the Vacancies in BCC Transition Metals;

Interface-energies of Ag(111)//Ni(001) and Ag(001)//Ni(111) twist boundaries have been calculated with the modified afom-embeded analysis method(MAEAM).

Combining the theory of lattice dynamics with the modified analytic embedded atom method (MAEAM),the phonon dispersion of Li, Na, K, Rb and Cs have been calculated along three principal symmetry directions [00ζ], [ζζζ]and [0ζζ].

Combined the modified analytical embedded atom method (MAEAM) with molecular dynamics(MD) simulation method,both the relaxed structure and strain energy of an a edge dislocation in metal Ta have been simulated on atomic scales.

With modified analytical embedded atom method(MAEAM),both the stacking fault energy(SFE) and antiphase boundary energies(APBE) of three possible crystal planes(001),(011) and(111) in intermetallic compound L1_2 type Ni_3Al have been calculated to be 16.

Using the modified analytic EAM (MAEAM) potentials proposed by Hu et al and lattice dynamics method, the universe physical properties (such as phonon spectra, state density, specific heat, Debye temperature, Griinsisen constant and expansion coefficient) are studied systematically, and compared with experimental data.