论文标题
具有神经网络电位的多组分金属液体中玻璃化的有效，准确模拟
Efficient and accurate simulation of vitrification in multi-component metallic liquids with neural-network potentials
论文作者
论文摘要
构建准确的原子间潜能并克服结构平衡时间的指数增长是对成分依赖性结构和动态的原子研究的挑战。在这项工作中，我们描述了一种同时解决这些挑战的最先进策略。 In the case of the representative Zr-Cu-Al system, in combination with a general algorithm for generating the neural-network potentials (NNP) of multi-component metallic glasses effectively and accurately, we propose a highly efficient atom-swapping hybrid Monte Carlo (SHMC) algorithm for accelerating the thermodynamic equilibration of deeply supercooled liquids.广泛的计算表明，新开发的NNP忠实地再现了从从头算计算和实验获得的相位稳定性和结构特征。在联合NNP-SHMC算法中，在深层冷却温度中的结构平衡时间至少通过五个幅度加速，而淬灭的玻璃状样品表现出与在实验室中制备的玻璃的稳定性相当的稳定性。我们的结果为玻璃化过程的下一代研究铺平了道路，从而为多组分金属玻璃的组成依赖性玻璃形成能力和物理特性铺平了道路。
Constructing accurate interatomic potential and overcoming the exponential growth of structural equilibration time are challenges to the atomistic investigations of the composition-dependent structure and dynamics during the vitrification process of deeply supercooled multi-component metallic liquids. In this work, we describe a state-of-the-art strategy to address these challenges simultaneously. In the case of the representative Zr-Cu-Al system, in combination with a general algorithm for generating the neural-network potentials (NNP) of multi-component metallic glasses effectively and accurately, we propose a highly efficient atom-swapping hybrid Monte Carlo (SHMC) algorithm for accelerating the thermodynamic equilibration of deeply supercooled liquids. Extensive calculations demonstrate that the newly developed NNP faithfully reproduces the phase stabilities and structural characteristics obtained from the ab initio calculations and experiments. In the combined NNP-SHMC algorithm, the structure equilibration time in the deeply supercooled temperatures is accelerated by at least five orders of magnitudes, and the quenched glassy samples exhibit comparable stability to those prepared in the laboratory. Our results pave the way for the next-generation studies of the vitrification process and, thereby the composition-dependent glass-forming ability and physical properties of multi-component metallic glasses.
