Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.
Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.
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固体超离子导体 LiBH4 中的从头算非平衡分子动力学。
DOI：
10.1103/physrevlett.108.095901
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发表时间：
2012
影响因子：
8.6
通讯作者：
Aeberhard PC
中科院分区：
文献类型：
--
作者：
Aeberhard PC
采用托亚布色扩散算法对六方晶系的锂扩散系数和扩散机制进行了初步分子动力学模拟。即使在最好的固体锂离子导体中，离子扩散的时间尺度也太长，以至于不能以合理的计算成本通过从头算分子动力学容易地获得。在我们的非平衡态方法中，罕见的事件被加速的应用程序的人工外场作用于移动的物种，系统响应这种扰动准确地描述在线性响应理论的框架，并直接关系到扩散系数，从而导致在可控近似。计算的锂离子电导率与已发表的测量结果非常吻合，并且可以直接从生成的轨迹中阐明扩散机制。
The color-diffusion algorithm is applied toab initiomolecular dynamics simulation of hexagonalto determine the lithium diffusion coefficient and diffusion mechanisms. Even in the best solid lithium ion conductors, the time scale of ion diffusion is too long to be readily accessible byab initiomolecular dynamics at a reasonable computational cost. In our nonequilibrium method, rare events are accelerated by the application of an artificial external field acting on the mobile species; the system response to this perturbation is accurately described in the framework of linear response theory and is directly related to the diffusion coefficient, thus resulting in a controllable approximation. The calculated lithium ionic conductivity ofclosely matches published measurements, and the diffusion mechanism can be elucidated directly from the generated trajectory.