Hao Jiang , Shao-Xiang Li , Long-Long Hao , Wei-Jian Li , Zhi-Qiang Han , Liang-Xing Lv , Liang Zhen
{"title":"Mg-RE二元合金时效过程早期析出行为的动力学模拟","authors":"Hao Jiang , Shao-Xiang Li , Long-Long Hao , Wei-Jian Li , Zhi-Qiang Han , Liang-Xing Lv , Liang Zhen","doi":"10.1016/j.jma.2023.07.003","DOIUrl":null,"url":null,"abstract":"<div><div>The precipitation behavior of magnesium-rare earth (Mg-RE) alloys plays a crucial role for their properties. However, the precipitation happens at small-length and long-time scales, making it challenging to be analyzed by state-of-the-art experimental techniques. Here, we combine the advantages of both molecular dynamic force fields on describing atom interactions and Monte Carlo method on describing diffusive events to develop an embedded atom method (EAM) potential based kinetic Monte Carlo (KMC) model. Using the proposed model, we simulated the formation and evolution of Y clusters in Mg-Y alloy formed by the vacancy mechanism, and rationalize the simulation results using aberration-corrected scanning transmission electron microscopy characterize. We conducted a systematic analysis of the atomic structure, the evolution kinetics and path of the Y cluster by tracing Y atoms and comparing with density function theory (DFT) calculations. Our work reveals that, all solute columns in a same cluster trend to grow along the [0001]<sub>Mg</sub> direction synchronously. The method presented is not only used for the Mg-Y alloy but also other Mg-RE alloys such as Mg-Gd as illustrated in the last part of the paper.</div></div>","PeriodicalId":16214,"journal":{"name":"Journal of Magnesium and Alloys","volume":"13 3","pages":"Pages 1078-1087"},"PeriodicalIF":15.8000,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Kinetic simulation of early-stage precipitation behavior in Mg-RE binary alloys during aging process\",\"authors\":\"Hao Jiang , Shao-Xiang Li , Long-Long Hao , Wei-Jian Li , Zhi-Qiang Han , Liang-Xing Lv , Liang Zhen\",\"doi\":\"10.1016/j.jma.2023.07.003\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The precipitation behavior of magnesium-rare earth (Mg-RE) alloys plays a crucial role for their properties. However, the precipitation happens at small-length and long-time scales, making it challenging to be analyzed by state-of-the-art experimental techniques. Here, we combine the advantages of both molecular dynamic force fields on describing atom interactions and Monte Carlo method on describing diffusive events to develop an embedded atom method (EAM) potential based kinetic Monte Carlo (KMC) model. Using the proposed model, we simulated the formation and evolution of Y clusters in Mg-Y alloy formed by the vacancy mechanism, and rationalize the simulation results using aberration-corrected scanning transmission electron microscopy characterize. We conducted a systematic analysis of the atomic structure, the evolution kinetics and path of the Y cluster by tracing Y atoms and comparing with density function theory (DFT) calculations. Our work reveals that, all solute columns in a same cluster trend to grow along the [0001]<sub>Mg</sub> direction synchronously. The method presented is not only used for the Mg-Y alloy but also other Mg-RE alloys such as Mg-Gd as illustrated in the last part of the paper.</div></div>\",\"PeriodicalId\":16214,\"journal\":{\"name\":\"Journal of Magnesium and Alloys\",\"volume\":\"13 3\",\"pages\":\"Pages 1078-1087\"},\"PeriodicalIF\":15.8000,\"publicationDate\":\"2025-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Magnesium and Alloys\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2213956723001366\",\"RegionNum\":1,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"METALLURGY & METALLURGICAL ENGINEERING\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Magnesium and Alloys","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2213956723001366","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"METALLURGY & METALLURGICAL ENGINEERING","Score":null,"Total":0}
Kinetic simulation of early-stage precipitation behavior in Mg-RE binary alloys during aging process
The precipitation behavior of magnesium-rare earth (Mg-RE) alloys plays a crucial role for their properties. However, the precipitation happens at small-length and long-time scales, making it challenging to be analyzed by state-of-the-art experimental techniques. Here, we combine the advantages of both molecular dynamic force fields on describing atom interactions and Monte Carlo method on describing diffusive events to develop an embedded atom method (EAM) potential based kinetic Monte Carlo (KMC) model. Using the proposed model, we simulated the formation and evolution of Y clusters in Mg-Y alloy formed by the vacancy mechanism, and rationalize the simulation results using aberration-corrected scanning transmission electron microscopy characterize. We conducted a systematic analysis of the atomic structure, the evolution kinetics and path of the Y cluster by tracing Y atoms and comparing with density function theory (DFT) calculations. Our work reveals that, all solute columns in a same cluster trend to grow along the [0001]Mg direction synchronously. The method presented is not only used for the Mg-Y alloy but also other Mg-RE alloys such as Mg-Gd as illustrated in the last part of the paper.
期刊介绍:
The Journal of Magnesium and Alloys serves as a global platform for both theoretical and experimental studies in magnesium science and engineering. It welcomes submissions investigating various scientific and engineering factors impacting the metallurgy, processing, microstructure, properties, and applications of magnesium and alloys. The journal covers all aspects of magnesium and alloy research, including raw materials, alloy casting, extrusion and deformation, corrosion and surface treatment, joining and machining, simulation and modeling, microstructure evolution and mechanical properties, new alloy development, magnesium-based composites, bio-materials and energy materials, applications, and recycling.