Molecular dynamics simulations of energy flow at a solid surface. New methods using a small number of atoms
Molecular dynamics simulations of energy flow at a solid surface. New methods using a small number of atoms
复制标题
固体表面能量流的分子动力学模拟。
DOI：
10.1063/1.456128
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发表时间：
1989
影响因子：
4.4
通讯作者：
H. Metiu
中科院分区：
文献类型：
--
作者：
A. Depristo;H. Metiu
我们提出了一些新的方法来处理嵌入在结构无限系统中的强扰动、有限大小的非谐系统的动力学。所有这些方法都将整个系统分为三类粒子：那些由分子动力学处理的粒子；那些服从某种形式的随机分子动力学的粒子；以及那些固定的粒子。这些方法都比著名的广义朗之万方程技术更简单，并且可以很容易地应用于比GLE更复杂的过程。给出了一个表面原子突然扰动后通过固体晶格的能量流动的详细说明。我们比较了不同的方法，并确定了不同动力学方法在不同时间尺度上描述晶格响应所需的运动原子区域的大小。
We present a number of new methods for the treatment of the dynamics of a strongly perturbed, finite sized, anharmonic system embedded in a structured, infinite system. All of the methods divide the full system in three classes of particles: Those that are treated by molecular dynamics; those that obey some form of stochastic molecular dynamics; and, those that are fixed. The methods are all simpler than the well‐known generalized Langevin equation technique, and can be applied easily to much more complex processes than is possible for the GLE. A detailed illustration is provided of the energy flow through a solid lattice following a sudden disturbance of one surface atom. We compare the different methods and establish the size of the region of moving atoms needed to describe the lattice response over various time scales for the different dynamical methods.