结构性多主元素合金的计算设计的最新进展
Abu Anand1, Szu-Jia Liu1, Chandra Veer Singh1,2
1Department of Materials Science and Engineering, University of Toronto, 184 College Street, Toronto, ON M5S 3E4, Canada.
iScience
|September 20, 2023
概括
计算方法正在推动用于结构应用的多主元素合金 (MPEA) 的设计. 本综述强调了原子模拟和机器学习的进展,以发现高性能MPEA.
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
- 合金设计设计 合金设计
背景情况:
- 多主元素合金 (MPEA) 提供优越的机械性能,如强度,性,耐磨,爬行和疲劳.
- 这些特性使MPEA对要求高的结构应用具有极大的吸引力.
- MPEA的复杂性需要先进的计算方法来设计和优化它们.
研究的目的:
- 审查MPEA用于结构应用的计算设计的最新进展.
- 探索计算方法和新方法如何解决这些先进的合金系统的复杂性.
- 总结数据科学和机器学习在MPEA发现中的整合.
主要方法:
- 原子模拟方法,包括结构生成算法.
- 分析元素解决的局部格子扭曲,化学短程顺序和局部滑动阻力.
- 开发和应用基于机器学习的对原子间潜力的配合方法.
- 数据科学技术用于识别具有所需机械性能的MPEA.
主要成果:
- 结构MPEA的计算设计方法取得了重大进展.
- 为复杂的合金系统量身定制的新模拟技术的出现.
- 机器学习和数据科学在预测和发现具有增强机械性能的MPEA的成功应用.
- 通过实验性比较验证计算预测,包括辐射耐受性.
结论:
- 计算设计对于加速下一代结构MPEA的发现和开发至关重要.
- 原子模拟和机器学习方面的进步是克服设计挑战的关键推动因素.
- 计算工具和数据科学的协同使用有望释放MPEA在各种结构应用中的全部潜力.
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