通过对它们的局部结构多样性进行参数化,揭示了无序材料的隐藏结构
Thomas J Hardin1, Michael Chandross2, Rahul Meena3
1Material, Physical, and Chemical Sciences Center, Sandia National Laboratories, Albuquerque, NM, USA. tjhardi@sandia.gov.
Nature communications
|May 24, 2024
概括
研究人员开发了一种新的方法来描述玻璃状材料的结构,使用一般化的距离函数. 这种方法揭示了可解释的参数,如局部对称性和组成,为玻璃结构提供了洞察力.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 开发玻璃材料的结构描述符是具有挑战性的,因为适用性和可解释性之间的权衡.
- 现有的框架往往缺乏那些用于晶体材料的简单性和预测能力.
研究的目的:
- 开发一种新的,可解释的框架来表征玻璃材料中的当地的原子环境.
- 在玻璃中参数化局部原子结构的低维多元.
主要方法:
- 开发了一个通用的距离函数:高斯积分内部产品 (GIIP) 距离.
- 利用聚合集群和扩散地图来参数化原子环境的多样性.
- 将该方法应用于模型系统,包括2D晶体和3D金属玻璃.
主要成果:
- 识别的参数可以解释为协调号,组成,体积应变和局部对称性.
- 证明玻璃的缓慢火速度与局部四面体对称度增加和周期对称度减少相关.
- 展示了揭示微妙的结构趋势的能力,通常是传统方法错过的.
结论:
- GIIP距离框架为了解玻璃结构提供了一个强大的,公正的方法.
- 这种方法为基于晶体的描述符提供了一个有希望的替代方案,增强了无形材料的可解释性和预测能力.
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