在多元组件合金中解读权衡关系的 Ab initio 框架.
Franco Moitzi1, Lorenz Romaner2, Andrei V Ruban1,3
1Materials Center Leoben Forschung GmbH, Roseggerstraße 12, Leoben, A-8700 Austria.
概括
本研究介绍了一种用于优化多主元素合金 (MPEA) 的计算框架. 它有效地预测合金的性能,解决耐火MPEA的强度-柔性权衡.
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:
- 第一原则方法对于多主元素合金 (MPEA) 是计算密集的.
- 在MPEA中优化竞争性质需要有效地探索组合空间.
- 了解耐火MPEA的强度-柔性权衡对于材料开发至关重要.
研究的目的:
- 在MPEA中开发和对比一个计算框架,用于探索帕雷托最佳组合.
- 将ab initio方法与贝叶斯优化集成为高效的属性预测.
- 提供关于耐火MPEA的强度-柔性困境的见解.
主要方法:
- 使用贝叶斯的多目标优化工作流程,并与ab initio技术集成.
- 在属性计算中使用了连贯电位近似和动量张力电位.
- 开发了一种经过验证的分析模型,用于在广泛的合金中扩展性能预测.
主要成果:
- 成功对耐火MPEA的固体溶液强化和可塑性的框架进行了基准测试.
- 使用先进的计算方法,有效计算模型参数,包括有限温度效应.
- 通过使用经过验证的分析模型,扩展了对一大类合金的初始预测.
结论:
- 拟议的框架允许对帕雷托最佳的MPEA进行预测性和高通量选.
- 这些发现为耐火MPEA的强度-柔性权衡提供了关键的见解.
- 多功能框架可以扩展到合金设计的其他材料和特性.
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