Solid-liquid interface free energy through metadynamics simulations
Solid-liquid interface free energy through metadynamics simulations
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DOI：
10.1103/physrevb.81.125416
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发表时间：
2010-03-01
影响因子：
3.7
通讯作者：
Finnis, Mike W.
中科院分区：
文献类型：
--
作者：
Angioletti-Uberti, Stefano;Ceriotti, Michele;Finnis, Mike W.
固液界面自由能γ（sl）是控制凝固过程中的形核和生长等现象的关键参数。在获得准确的实验值有内在的困难，和以前的方法来计算伽玛（sl）与原子模拟计算要求高。我们提出了一种从元动力学重建的相变自由能图中获得γ（sl）的方法。我们将其应用到基准情况下的Lennard-Jones潜力，结果证实了以前获得的最可靠的数据。我们证明了我们的方法的几个优点：它是简单的实施，强大的和免费的滞后问题，它允许一个严格的和无偏的估计的统计不确定性，它返回一个很好的估计热力学极限的系统大小只有几百个原子。因此，它是有吸引力的应用程序，需要更现实和具体的模型的原子间的力量。
The solid-liquid interface free energy gamma(sl) is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous approaches to compute gamma(sl) with atomistic simulations are computationally demanding. We present an approach which is to obtain gamma(sl) from a free-energy map of the phase transition reconstructed by metadynamics. We apply this to the benchmark case of a Lennard-Jones potential, and the results confirm the most reliable data obtained previously. We demonstrate several advantages of our approach: it is simple to implement, robust and free of hysteresis problems, it allows a rigorous and unbiased estimate of the statistical uncertainty, and it returns a good estimate of the thermodynamic limit with system sizes of a just a few hundred atoms. It is therefore attractive for applications which require more realistic and specific models of interatomic forces.