Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: A review
Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: A review
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DOI：
10.1016/j.commatsci.2018.12.004
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发表时间：
2019-03
影响因子：
3.3
通讯作者：
M. Bauchy
中科院分区：
文献类型：
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作者：
M. Bauchy
从望远镜镜片到光纤和智能手机屏幕，眼镜一直是人类历史上的关键推动者。与晶体材料不同，玻璃实际上可以具有任何成分和化学计量，这为开发具有不寻常特性的新玻璃配方创造了无限的机会。然而，如此大的组合空间使得传统的爱迪生试错发现方法效率低下。加速新型眼镜的发现需要对玻璃的基因组进行解码，即识别和破译眼镜的基本结构构件如何控制其工程特性，就像人类基因组提供的信息作为个体成长和发展的蓝图一样。在这里，我们回顾一下我们最近在这个方向上所做的一些努力。我们的方法将分子动力学模拟与拓扑约束理论相结合，这是一个简单而强大的框架，可用于预测玻璃性能的成分依赖性或通过定制功能精确定位有前途的成分。在这篇综述中，我们报告了如何使用这种方法来理解玻璃形成能力的起源（原子柔性和内应力之间的平衡），预测玻璃的机械性能，并调整硅酸盐玻璃的化学反应性。
From telescope lenses to optical fibers and smartphone screens, glasses have been key enablers in human history. Unlike crystalline materials, glasses can virtually feature any composition and stoichiometry, which creates limitless opportunities to develop new glass formulations with unusual properties. However, this large compositional space renders traditional Edisonian trial-and-error discovery approaches poorly efficient. Accelerating the discovery of new glasses requires the genome of glass to be decoded, that is, to identify and decipher how the basic structural building blocks of glasses control their engineering properties—in the same way as the human genome offers information that serves as a blueprint for an individual’s growth and development. Here, we review some of our recent effort in that direction. Our approach combines molecular dynamics simulations with topological constraint theory—a simple, yet powerful framework that can be used to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. In this review, we report how we used this approach to understand the origin of glass-forming ability as a balance between atomic flexibility and internal stress, predict the mechanical properties of glasses, and tune the chemical reactivity of silicate glasses.