解开从拓约束中产生的格子配置的短距离顺序参数中的对线性
1Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai, Maharashtra 400076, India.
The Journal of chemical physics
|May 22, 2024
概括
这项研究揭示了多元组件格子中短距离顺序 (SRO) 参数之间的线性关系. 这些发现简化了材料科学中原子排列的建模,影响了相位行为预测.
科学领域:
- 材料科学 材料科学 材料科学
- 统计力学 统计力学
- 计算化学计算化学
背景情况:
- 多元组件格子中的原子排列,如合金和晶体接口,表现出影响相位行为的空间相关性.
- 短距离顺序 (SRO) 参数,通常通过对分布和集群概率来表达,通过指示特定原子邻居的可能性来量化这些相关性.
研究的目的:
- 为了研究格子拓所施加的短距离顺序 (SRO) 参数的基本约束.
- 使用数据驱动的方法来发现各种SRO参数 (对,三胞胎,四胞胎) 之间的相互关系.
主要方法:
- 多元组件格子问题的数据驱动分析.
- 在SRO参数中识别线性依赖和独立变量.
主要成果:
- 证明一些SRO参数是独立的,而另一些则是线性依赖 (对线性) 的独立参数.
- 建立由格子拓学决定的SRO参数的基本约束.
结论:
- 确定了SRO参数之间的线性关系,简化了它们的表示和分析.
- 引入一种新的动力学和热力学建模框架,将这些格子约束结合起来,以改进相位行为预测.
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