【摘要】 应用固体物理学和固体力学的理论,建立了分子动力学的格波理论.该理论将符合周期性几何结构的三维晶体看作代表性体元,研究三维晶体在有限温度下的本构响应.基于周期边界条件,建立三维晶格振动的特征方程,求得三维晶体固有频率,进而得到各个原子动力学方程的解析解.在此基础上求得有限温度下,三维晶体的热应力.该理论有效地克服了经典分子动力学在时间尺度和空间尺度上的困难.更多还原

【Abstract】 Combining the solid status physics with solid mechanics,the lattice waves theory of molecular dynamics is proposed. A typical cubic element of 3 dimensional crystal with the periodic structure is considered,and the constitute response is studied with a finite temperature. Applying for the periodic boundary condition,the characteristic equation is set up,the natural frequencies of crystal and displacements of all atoms are obtained. The thermal stress is calculated. This theory overcomes the difficult of time scale and space scale of the classical molecular dynamics.更多还原