摘要
将层错周期地置入超晶胞中,当超晶胞有足够大的设置尺度时,相邻超晶胞中的层错彼此间互作用很小,从而以如此方式计算单一层错能量成为可能。用第一性原理途径(缀加球面波方法)计算了金属铝中的内禀和外延层错能,其理论值分别是Γ_(ISF)=154erg/cm^2和Γ_(ESF)=138erg/cm^2,与实验值符合较好。
The stacking-faults are placed in a supercell which is repeated periodically. By choosing the supercell large enough, so that faults in neighboring cells do not interact much, the energy of one stacking fault may then be calculated. A first principle method (Augmented Spherical Wave Method) is used to calculate the energies of the intrinsic and extrinsic stacking faults in aluminium. The values found are ΓISF = 154 erg/cm2 and ΓESF = 138 erg/cm2 respectively. The results are quite reasonable as compared with experimental data.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第10期1632-1637,共6页
Acta Physica Sinica
