晶元包含128个双原子分子，采用周期性边界条件和体心立方结构，对于分子内和分子间原子相互作用采用双莫尔斯势。
A unit cell of bcc structure containing 128 diatomic molecules with periodic boundary conditions was considered . Compound Morse potential was assumed as the interactions of intra - and intermolecular atoms .
莫尔斯势