电子描述器用于bcc高合金中的排位变形行为和内在柔性
Pedro P P O Borges1,2, Robert O Ritchie1,2, Mark Asta1,2
1Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Science advances
|September 20, 2024
概括
合金化学控制高合金 (HEAs) 的强度和耐损平衡. 这项研究确定了电子结构特征,用于材料设计,预测身体中心立方体 (bcc) HEAs的内在柔性.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算材料科学科学 计算材料科学
背景情况:
- 控制强度-损伤耐受平衡对于作为结构材料的高合金 (HEAs) 来说至关重要.
- 目前的HEA材料发现受到影响这种平衡的化学因素缺乏理解的阻碍.
研究的目的:
- 调查控制体中心立方体 (bcc) 高合金内在延展性的化学因素.
- 建立一个计算加速材料发现和设计的框架.
主要方法:
- 利用第一原则计算分析了三组bccHEA中的九种不同的成分.
- 检查了合金化学对螺杆脱位核心结构,振动特性和内在柔性参数的影响.
主要成果:
- 合金化学显著影响了螺丝的脱位行为和内在的柔性.
- 确定了与性相关的关键电子结构特征,包括被占用的结合状态和状态双模态的d轨道密度.
- 从不稳定的堆叠故障和表面能量的内在延展性参数得出.
结论:
- 这项研究增强了对bcc HEAs内在柔性起源的基本理解.
- 建立了基于电子结构的框架,以加速材料发现和设计具有定制性质的HEA.
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