进化研究和理论研究粒边界的机械性能
Jianan Zhang1, Aditya Koneru1,2, Subramanian K R S Sankaranarayanan1,2
1Department of Mechanical and Industrial Engineering, The University of Illinois at Chicago, 842 W. Taylor, Chicago, Illinois 60607, United States.
概括
研究人员使用进化算法发现了多种不同的粒边界 (GB) 结构. 这些GB显著影响机械性能,其中一些表现出与原始烯相比的或更高的刚性和强度,而另一些则削弱了它.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学的计算化学
背景情况:
- 颗粒边界 (GB) 是二维材料合成中固有的缺陷.
- 了解GB结构对于利用2D材料的特性至关重要.
- 的独特特性受到其原子结构和缺陷的影响.
研究的目的:
- 预测和描述各种粒边界 (GB) 结构.
- 研究GBs对的机械性能的影响.
- 探索GB形成能量与机械行为之间的关系.
主要方法:
- 利用一个进化算法来预测基布结构.
- 使用密度函数理论 (DFT) 计算验证预测的GBs.
- 应用渐进式应变和DFT来分析代表性GBs的机械性能.
主要成果:
- 预测了21个低能基,许多以前没有报告过.
- 形成能量和机械特性对原子位置和原子结构 (例如,四原子环) 很敏感.
- 五角大楼 - 七角形基 GBs 显示比原始类似或更高的刚性/强度,但 adatoms 可以削弱它们.
- 在平面内,硬度和强度随着形成能量的增加而下降.
- 具有外平面原子的GB可能在故障之前经历相位过渡.
结论:
- 进化算法有效地识别了各种不同的基积.
- GBs 呈现出各种机械性能,可根据原子配置进行调节.
- GB结构显著影响机械强度,度和故障机制.
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