加快高合金的计算建模和设计
Rahul Singh1, Aayush Sharma1, Prashant Singh2
1Mechanical Engineering, Iowa State University, Ames, IA, USA.
Nature computational science
|January 13, 2024
概括
一种新的混合Cuckoo搜索 (CS) 方法通过创建配置模型,使高合金的快速计算设计成为可能. 这加速了具有独特性质的材料的发现.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料设计设计 计算材料设计
- 合金开发 合金开发
背景情况:
- 高合金由于其众多的元素和相互竞争的晶体结构,提供了巨大的设计潜力.
- 目前用于合金设计的计算方法通常是缓慢的,对于大配置空间来说是不切实际的.
研究的目的:
- 开发一种高效的计算方法来设计高合金.
- 为了使合金配置模型能够在飞行中构建有针对性的原子性质.
主要方法:
- 使用了一种元启发式混合的Cuckoo搜索 (CS) 算法.
- 开发了超细胞随机近似 (SCRAP) 用于在晶格上建模原子位点和对概率.
- 实施了一种与并行处理器和站点数量 (S) 线性扩展的方法.
主要成果:
- 为大型的离散组合优化问题实现了高效的全局解决方案.
- 与现有策略相比,在找到一个四元,128个站点的SCRAP中表现出了13000倍的速度.
- 成功合格的模型和真实合金中的展示应用,有针对性的原子短程订单.
结论:
- 混合CS方法显著加快了计算合金设计,使以前不切实际的方法可行.
- 混合CS的无问题的性质表明它在各种科学和工程领域具有广泛的适用性.
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