玻璃的热力学描述:无形冰的情况
Bibi A Khan1,2, Ali Eltareb1,3, Gustavo E Lopez2,4
1Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210, USA.
The Journal of chemical physics
|February 11, 2026
概括
我们开发了一种新的状态方程,用于使用潜在能源景观 (PEL) 形式主义的非光玻璃. 该模型简化了玻璃热力学,将其视为平衡系统,并准确预测无形冰相过渡.
科学领域:
- 材料科学 材料科学 材料科学
- 热力学是一种热力学.
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 玻璃是无形固体,其特性取决于其制备.
- 描述它们的热力学是复杂的,因为它们的不平衡性质.
研究的目的:
- 为了开发一个简单的状态方程 (EOS) 对于非光玻璃.
- 为了将不发的玻璃视为独立于制备历史的平衡系统.
- 为了建模无形冰的相位过渡.
主要方法:
- 利用了潜在能源景观 (PEL) 的形式主义和和近似.
- 开发了一个基于PEL的状态方程 (PEL-EOS).
- 经过验证的PEL-EOS与无形和六角冰的经典分子动力学 (MD) 模拟.
主要成果:
- PEL-EOS适用于晶体玻璃和不发光玻璃.
- 无形冰的PEL-EOS在实验相关的温度下是有效的.
- 成功模拟了低密度 (LDA) 和高密度 (HDA) 无形冰之间的压力诱导的低温过渡.
结论:
- 使用PEL形式主义,不光玻璃可以被视为平衡系统.
- 从LDA到HDA的转换是一个在旋极极限发生的第一阶段转换.
- 对于HDA-LDA转换,MD模拟也支持平衡热力学.
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