{"title":"揭示纳米晶CdTe的Hall-Petch到逆Hall-Petch转变","authors":"Jun Li , Kun Luo , Qi An","doi":"10.1016/j.ijmecsci.2024.109852","DOIUrl":null,"url":null,"abstract":"<div><div>The transition from Hall-Petch to inverse Hall-Petch behaviors in nanocrystalline semiconductors is complex and remains poorly understood, despite its importance to the mechanical performance of these materials. In this study, we used molecular dynamics simulations with a machine-learning force field (ML-FF MD) to examine the shear deformation and failure mechanisms of nanocrystalline cadmium telluride (<em>n</em>-CdTe) across grain sizes ranging from 4.62 nm to 18.47 nm. Our results reveal a transition from Hall-Petch to inverse Hall-Petch behavior in <em>n</em>-CdTe at a critical grain size of ∼9.79 nm, where the material's maximum shear strength reaches about 1.23 GPa. This transition is driven by varying probabilities of phase transitions from the zinc-blende to the <em>β</em>-Sn-like CdTe phase, due to the competition between shear localization and the availability of nucleation sites. Importantly, regardless of grain sizes, this phase transition often starts near grain boundaries (GBs), causing volume shrinkage and tensile stresses at GBs, further leading to fractures between grains. These findings offer valuable insights into the underlying mechanisms driving the transition from Hall-Petch to inverse Hall-Petch behavior as grain size decreases, as well as the failure behaviors observed in <em>n</em>-CdTe and other semiconductor materials.</div></div>","PeriodicalId":56287,"journal":{"name":"International Journal of Mechanical Sciences","volume":"286 ","pages":"Article 109852"},"PeriodicalIF":7.1000,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Unraveling the Hall-Petch to inverse Hall-Petch transition in nanocrystalline CdTe\",\"authors\":\"Jun Li , Kun Luo , Qi An\",\"doi\":\"10.1016/j.ijmecsci.2024.109852\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The transition from Hall-Petch to inverse Hall-Petch behaviors in nanocrystalline semiconductors is complex and remains poorly understood, despite its importance to the mechanical performance of these materials. In this study, we used molecular dynamics simulations with a machine-learning force field (ML-FF MD) to examine the shear deformation and failure mechanisms of nanocrystalline cadmium telluride (<em>n</em>-CdTe) across grain sizes ranging from 4.62 nm to 18.47 nm. Our results reveal a transition from Hall-Petch to inverse Hall-Petch behavior in <em>n</em>-CdTe at a critical grain size of ∼9.79 nm, where the material's maximum shear strength reaches about 1.23 GPa. This transition is driven by varying probabilities of phase transitions from the zinc-blende to the <em>β</em>-Sn-like CdTe phase, due to the competition between shear localization and the availability of nucleation sites. Importantly, regardless of grain sizes, this phase transition often starts near grain boundaries (GBs), causing volume shrinkage and tensile stresses at GBs, further leading to fractures between grains. These findings offer valuable insights into the underlying mechanisms driving the transition from Hall-Petch to inverse Hall-Petch behavior as grain size decreases, as well as the failure behaviors observed in <em>n</em>-CdTe and other semiconductor materials.</div></div>\",\"PeriodicalId\":56287,\"journal\":{\"name\":\"International Journal of Mechanical Sciences\",\"volume\":\"286 \",\"pages\":\"Article 109852\"},\"PeriodicalIF\":7.1000,\"publicationDate\":\"2024-11-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Mechanical Sciences\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0020740324008932\",\"RegionNum\":1,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENGINEERING, MECHANICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Mechanical Sciences","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0020740324008932","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, MECHANICAL","Score":null,"Total":0}
引用次数: 0
摘要
纳米晶体半导体中从Hall-Petch行为到逆Hall-Petch行为的转变是复杂的,尽管它对这些材料的机械性能很重要,但仍然知之甚少。在这项研究中,我们使用带有机器学习力场(ML-FF MD)的分子动力学模拟来研究纳米结晶碲化镉(n-CdTe)在4.62 nm至18.47 nm晶粒尺寸范围内的剪切变形和破坏机制。我们的研究结果揭示了n-CdTe在临界晶粒尺寸为~ 9.79 nm时从Hall-Petch行为转变为逆Hall-Petch行为,此时材料的最大剪切强度达到约1.23 GPa。这种转变是由从锌-闪锌矿到β- sn -类CdTe相的不同相变概率驱动的,这是由于剪切定位和成核位点的可用性之间的竞争。重要的是,无论晶粒大小如何,这种相变通常在晶界附近开始,导致晶界处的体积收缩和拉伸应力,进一步导致晶粒之间的断裂。这些发现为从霍尔-佩奇行为向反向霍尔-佩奇行为转变的潜在机制,以及在n-CdTe和其他半导体材料中观察到的失效行为提供了有价值的见解。
Unraveling the Hall-Petch to inverse Hall-Petch transition in nanocrystalline CdTe
The transition from Hall-Petch to inverse Hall-Petch behaviors in nanocrystalline semiconductors is complex and remains poorly understood, despite its importance to the mechanical performance of these materials. In this study, we used molecular dynamics simulations with a machine-learning force field (ML-FF MD) to examine the shear deformation and failure mechanisms of nanocrystalline cadmium telluride (n-CdTe) across grain sizes ranging from 4.62 nm to 18.47 nm. Our results reveal a transition from Hall-Petch to inverse Hall-Petch behavior in n-CdTe at a critical grain size of ∼9.79 nm, where the material's maximum shear strength reaches about 1.23 GPa. This transition is driven by varying probabilities of phase transitions from the zinc-blende to the β-Sn-like CdTe phase, due to the competition between shear localization and the availability of nucleation sites. Importantly, regardless of grain sizes, this phase transition often starts near grain boundaries (GBs), causing volume shrinkage and tensile stresses at GBs, further leading to fractures between grains. These findings offer valuable insights into the underlying mechanisms driving the transition from Hall-Petch to inverse Hall-Petch behavior as grain size decreases, as well as the failure behaviors observed in n-CdTe and other semiconductor materials.
期刊介绍:
The International Journal of Mechanical Sciences (IJMS) serves as a global platform for the publication and dissemination of original research that contributes to a deeper scientific understanding of the fundamental disciplines within mechanical, civil, and material engineering.
The primary focus of IJMS is to showcase innovative and ground-breaking work that utilizes analytical and computational modeling techniques, such as Finite Element Method (FEM), Boundary Element Method (BEM), and mesh-free methods, among others. These modeling methods are applied to diverse fields including rigid-body mechanics (e.g., dynamics, vibration, stability), structural mechanics, metal forming, advanced materials (e.g., metals, composites, cellular, smart) behavior and applications, impact mechanics, strain localization, and other nonlinear effects (e.g., large deflections, plasticity, fracture).
Additionally, IJMS covers the realms of fluid mechanics (both external and internal flows), tribology, thermodynamics, and materials processing. These subjects collectively form the core of the journal's content.
In summary, IJMS provides a prestigious platform for researchers to present their original contributions, shedding light on analytical and computational modeling methods in various areas of mechanical engineering, as well as exploring the behavior and application of advanced materials, fluid mechanics, thermodynamics, and materials processing.