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空位缺陷对BaAgBi的导热率的影响:使用具有神经网络潜力的分子动力学模拟进行综合研究

Yunzhen Du^1,2,3, Yuan Yao^1,3, Kunling Peng⁴

¹College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China.

Physical chemistry chemical physics : PCCP

|September 11, 2024

概括

在BaAgBi合金中的空隙缺陷显著降低了导热率. 由于增强的声子散射,空位导致最大的减少,迁移概率低.

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
计算材料科学科学计算材料科学

背景情况:

缺陷工程对于定制材料特性至关重要.
导热性是受格子缺陷影响的关键性质.
三级合金具有复杂的行为,需要详细的研究.

研究的目的:

调查空位缺陷对BaAgBi.Bi的导热率的影响.
了解不同类型的空缺位置 (Ba,Ag,Bi) 在热传输中的作用.
为合金缺陷研究建立可靠的模拟方法.

主要方法:

使用了分子动力学 (MD) 模拟.
开发了一个深度神经网络潜力 (NNP),并根据密度函数理论 (DFT) 的计算进行了验证.
德比-卡拉威模型被用来分析导热率的减少.

主要成果:

对于各种材料属性,NNP准确地复制了DFT预测.
发现空位缺陷降低了导热率,与德拜-卡拉威模型相一致.
的空缺导致了导热率的最显著降低.
低声参与率和Ba空位周围的高格子扭曲增加了声散射.
巴的空缺显示出一个高的能量障碍迁移,表明稳定性.

结论:

空位缺陷,特别是Ba空位,在降低BaAgBi的导热性方面发挥着至关重要的作用.
开发的NNP提供了一个准确而有效的工具,用于研究复杂合金中的缺陷特性.
了解空位-缺陷-导热性关系对于设计先进的热电材料至关重要.

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