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Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-09-02 15:18:13 , DOI: 10.1063/1.4962019 Jiayong Zhang 1 , Hongwu Zhang 1 , Hongfei Ye 1 , Yonggang Zheng 1
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-09-02 15:18:13 , DOI: 10.1063/1.4962019 Jiayong Zhang 1 , Hongwu Zhang 1 , Hongfei Ye 1 , Yonggang Zheng 1
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A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.
中文翻译：
在最小能量路径计算中用于确定过渡态的自由端自适应微动弹性带方法
提出了一种自由端自适应微动弹性带（FEA-NEB）方法，用于在最小能量路径上查找过渡状态，该路径的能量垒与整个路径相比非常窄。如果初始弹性带距离最小能量路径较远且采用弱弹簧，则先前提出的自由端微动弹性带方法可能会出现收敛问题，因为弹性带上会出现扭结。我们分析了扭结形成的起源，并提出了一种改进的自由端算法来避免收敛问题。此外，通过结合改进的自由端算法和自适应策略，我们开发了一种FEA-NEB方法来精确定位弹性带反复切断的过渡状态，并且增加了接近过渡状态的图像的密度。几个代表性的数值例子，使用FEA-NEB方法研究了五孪晶纳米线中的位错成核，剪切应力下的孪晶边界迁移以及面心居中的立方金属中的螺旋位错的交叉滑移。数值结果表明了该方法的稳定性和有效性。
更新日期：2016-09-03
中文翻译：
在最小能量路径计算中用于确定过渡态的自由端自适应微动弹性带方法
提出了一种自由端自适应微动弹性带（FEA-NEB）方法，用于在最小能量路径上查找过渡状态，该路径的能量垒与整个路径相比非常窄。如果初始弹性带距离最小能量路径较远且采用弱弹簧，则先前提出的自由端微动弹性带方法可能会出现收敛问题，因为弹性带上会出现扭结。我们分析了扭结形成的起源，并提出了一种改进的自由端算法来避免收敛问题。此外，通过结合改进的自由端算法和自适应策略，我们开发了一种FEA-NEB方法来精确定位弹性带反复切断的过渡状态，并且增加了接近过渡状态的图像的密度。几个代表性的数值例子，使用FEA-NEB方法研究了五孪晶纳米线中的位错成核，剪切应力下的孪晶边界迁移以及面心居中的立方金属中的螺旋位错的交叉滑移。数值结果表明了该方法的稳定性和有效性。
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