从相场晶体方程研究扩散时标的分子动力学
Molecular Dynamics on Diffusive Time Scales from the Phase Field Crystal Equation
摘要：
我们通过要求序参量是非负的，扩展了相场晶体模型以适应精确的原子构型和空位。由此产生的理论决定了原子的数量，并描述了每个原子的运动。通过求解该模型的动力学方程，这是一个偏微分方程，我们基本上是在扩散时间尺度上进行分子动力学模拟。为了说明这种方法，我们计算两点关联函数的液体。
英文摘要：
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of them. By solving the dynamical equation of the model, which is a partial differential equation, we are essentially performing molecular dynamics simulations on diffusive time-scales. To illustrate this approach, we calculate the two-point correlation function of a liquid.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
