Challenges and opportunities in atomistic simulations of glasses: a review
Challenges and opportunities in atomistic simulations of glasses: a review
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DOI：
10.5802/crgeos.116
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发表时间：
2022-05
期刊：
影响因子：
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通讯作者：
Han Liu;Zhangji Zhao;Qi Zhou;Ruoxia Chen;Kai Yang;Zhe Wang;Longwen Tang;M. Bauchy
中科院分区：
文献类型：
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作者：
Han Liu;Zhangji Zhao;Qi Zhou;Ruoxia Chen;Kai Yang;Zhe Wang;Longwen Tang;M. Bauchy
。原子模型和模拟是我们理解玻璃态的关键。事实上，原子模型可以直接接触到玻璃中原子的结构和动力学，而这通常是传统实验所无法做到的。模拟还提供了一种更经济、更快的替代系统实验来解码成分-属性关系，并加速发现具有理想属性和功能的新玻璃。然而，玻璃的原子建模仍然受到一系列挑战的困扰
. Atomistic modeling and simulations have been pivotal in our understanding of the glassy state. Indeed, atomistic modeling o ff ers direct access to the structure and dynamics of atoms in glasses—which is typically hidden from conventional experiments. Simulations also o ff er a more economical, faster alternative to systematic experiments to decode composition-property relationships and accelerate the discovery of new glasses with desirable properties and functionalities. However, the atomistic modeling of glasses remains plagued by a series of challenges, e