对Mg3的原子局部排序和合金效应(Sb1-Bi) 2热电材料
Pei Ouyang1, Min-Hui Yuan1, Pengbing Tang1
1School of Materials, Sun Yat-sen University, Shenzhen 518107, China.
ACS applied materials & interfaces
|July 31, 2023
概括
机器学习的原子间电位准确地预测了Mg3{\displaystyle Mg3{\displaystyle Sb1-xBix} }2合金的热电特性. 原子的排序影响热导电性和弹性行为,指导未来的材料发现.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 热电学是一种热电学.
背景情况:
- Mg3(Sb1-xBix) 2合金表现出极好的热电性能.
- 对无机合金缺乏准确的计算模型,阻碍了研究.
研究的目的:
- 用原子模拟来研究Mg3(Sb1-xBix) 2合金的原子微观结构,热和弹性特性.
- 开发和验证一个机器学习的原子间潜力 (ML-IAP) 准确的属性预测.
主要方法:
- 原子模拟使用高精度的ML-IAP.
- 模拟分子动力学以预测导热率.
- 频谱热导电分析.
- 弹性属性的计算.
主要成果:
- 观察到原子局部排序,Bi-Bi对有利于相邻层和同一层内的Sb-Sb对.
- ML-IAP准确地预测了热导率与溶液度的变化.
- 通过将光谱导电性峰值转移到更高的频率来降低导热率.
- 固体溶液合金降低了弹性特性,表现出异型的行为.
结论:
- ML-IAP为模拟热电合金提供了一种可靠的方法.
- 原子排序在二元合金中具有微妙的影响,但对复杂系统至关重要.
- 这种方法加速了高性能热电材料的发现和优化.
关键词:
合金设计 合金设计原子模拟模拟的原子模拟机器学习 原子间潜力导热率 导热率 导热率 导热率 导热率 导热率电热电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气电气更多相关视频
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