多元元素合金的阶段选择规则 多元元素合金的阶段选择规则
1Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, 32304, USA.
Advanced materials (Deerfield Beach, Fla.)
|October 31, 2023
概括
本研究引入了用于预测多主元素合金 (MPEA) 的相稳定性的新描述符,提高了精度和HCP相预测. 这促进了合金发现的计算材料科学.
科学领域:
- 计算材料科学科学 计算材料科学
- 合金设计设计 合金设计
- 数据驱动的发现
背景情况:
- 在多主元素合金 (MPEA) 中相稳定性的计算预测对于材料发现至关重要.
- 使用现象学理论和机器学习的现有方法由于数据和模型解释性不足而面临限制.
- 准确的预测对于导航广的MPEA设计空间至关重要.
研究的目的:
- 开发一个全面的数据集和MPEA相稳定性的新型预测描述符.
- 提高MPEA研究中的计算预测的准确性和可解释性.
- 建立MPEA数据驱动探索的基础.
主要方法:
- 创建了一个数据集,包含了MPEA的72,387个密度函数理论计算.
- 开发了一个新的全球现象学描述器,基于原子电子负性和价值电子度.
- 评估了描述器的性能与现有方法相比,包括价值电子度.
主要成果:
- 新的相位选择描述器获得了63%的f1得分,超过了广泛使用的价值电子度 (47%).
- 描述符在预测六角密集 (HCP) 阶段 (0.48对0) 中表现出优异的回忆.
- 对61,425个四级MPEA的数据挖掘提供了物理解释和计算科学基础.
结论:
- 开发的描述符为预测MPEA相位稳定性提供了更准确和可解释的方法.
- 这项工作显著提高了MPEA设计空间快速,数据驱动的探索能力.
- 这些发现为自主发现具有优越性质的先进MPEA提供了坚实的基础.
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