Using the first-principles pseudopotential plane-wave methods based on the density functional theory,the geometric and electronic structures of(NiX)Al supercells with different alloying elements X(X=Cr,Mn,Fe,Co and Cu) or different Fe contents,e.

Using the first-principle pseudopotential plane-wave method, the energy and electronic structures of Ca alloying Mg_(17)Al_(12) phase were investigated.

Using first-principles pseudopotential plane-wave method,the electronic structures and bonding characteristics of L1_0-TiAl intermetallic compound alloyed by Mn or Nb is calculated.

Using first-principles pseudo-potential plane wave method,the diffusion of Ru and Al in B2-RuAl alloy has been calculated in different situations,and scaled the chemistry reaction by using diffusion activation energy.

Using the first-principles pseudo-potential plane wave method,the diffusion activation energies of C,N and O atoms in α-Fe are calculated.

The electronic structures and optical properties of MoSi2 and WSi2 single crystals with the C11b structure were computed by using the plane pseudo-potential method based on the density functional theory.

The lithiation/delithiation mechanism of AlSb with zinc-blende structure was investigated by the first-principles pseudopotential plane wave method.

In order to investigate the high-pressure phase transition behavior of LiTaO3 crystal,the 0K isothermal compression curves(P-V/V0) and enthalpies(H-P) were calculated up to 200 GPa with ab initio plane wave pseudopotential local density approximation method.