Mode-coupling analysis of atomic dynamics in liquid lead.
Mode-coupling analysis of atomic dynamics in liquid lead.
复制标题
液态铅中原子动力学的模式耦合分析。
DOI：
10.1103/physreve.47.1693
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Larsson
中科院分区：
文献类型：
--
作者：
Gudowski;Dzugutov;Larsson
详细的模式耦合分析的原子在液体铅在623 K的自运动的介绍和讨论。在大规模分子动力学模拟中计算的时间相关函数被用来推导相关的记忆函数，并与模式耦合理论框架内计算的记忆函数进行了比较。速度自相关函数的记忆函数的模式耦合形式主义已被扩展到波矢量相关的记忆函数。详细分析的两套记忆功能的组成耦合模式导致的结论是，纳入本配方的模式耦合理论的一些假设是有限的有效性。特别是，Levesque和Verlet [Phys.Rev.A14，408（1970）11]为Lennard-Jones液体提出的记忆函数的现象学形式在液体铅的情况下是不适当的。我-
A detailed mode-coupling analysis of the atomic self-motion in liquid lead at 623 K is presented and discussed. Time-correlation functions calculated in a large-scale molecular-dynamics simulation were used to derive the relevant memory functions, which were compared with those calculated within the framework of mode-coupling theory. The mode-coupling formalism for the memory function of the velocity autocorrelation function has been extended to wave-vector-dependent memory functions. The detailed analysis of the two sets of memory functions in terms of constituent coupling modes leads to the conclusion that some assumptions incorporated in the present formulation of mode-coupling theory are of limited validity. In particular, the phenomenological form for the memory function proposed by Levesque and Verlet [Phys. Rev. A 14,408 (197011 for the Lennard-Jones liquid is found to be inadequate in the case of liquid lead. i---