Xipeng Li, Yuming Qi, Tengwu He, Min Zhao, Miaolin Feng
{"title":"考虑电子效应的高能辐射损伤晶体钛分子动力学模拟","authors":"Xipeng Li, Yuming Qi, Tengwu He, Min Zhao, Miaolin Feng","doi":"10.1088/1361-651x/ad747d","DOIUrl":null,"url":null,"abstract":"Titanium and its alloys are widely used as structural materials under extreme conditions due to their exceptional specific strength. However, comprehensive studies on their high-energy radiation damage remain limited. Considering electronic effects, molecular dynamics simulations were performed to explore high-energy radiation damage in hcp-titanium (hcp-Ti), focusing on displacement cascades induced by primary knock-on atoms (PKAs) with energies ranging from 1 to 40 keV. This study investigates the generation and evolution of point defects resulting from collisional cascades, particularly examining the influence of PKA energy. Additionally, the distribution and morphology of clustering defects from these events were quantitatively investigated and qualitatively visualized. The results show a significant dependence of surviving defects on PKA energies, highlighting a critical range that exhibits a shift in cascade morphology. Furthermore, it is demonstrated that PKA energy significantly influences the formation and growth of defect clusters, with both interstitials and vacancies showing increased cluster fraction and sizes at higher PKA energies, albeit with different tendencies in their formation and aggregation behaviors. Morphological analysis emphasizes the role of subcascades and provides further insights into the mechanisms of defect evolution behind high-energy radiation damage. Our extensive study across a broad range of PKA energies provides essential insights into the understanding of high-energy radiation damage in hcp-Ti.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects\",\"authors\":\"Xipeng Li, Yuming Qi, Tengwu He, Min Zhao, Miaolin Feng\",\"doi\":\"10.1088/1361-651x/ad747d\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Titanium and its alloys are widely used as structural materials under extreme conditions due to their exceptional specific strength. However, comprehensive studies on their high-energy radiation damage remain limited. Considering electronic effects, molecular dynamics simulations were performed to explore high-energy radiation damage in hcp-titanium (hcp-Ti), focusing on displacement cascades induced by primary knock-on atoms (PKAs) with energies ranging from 1 to 40 keV. This study investigates the generation and evolution of point defects resulting from collisional cascades, particularly examining the influence of PKA energy. Additionally, the distribution and morphology of clustering defects from these events were quantitatively investigated and qualitatively visualized. The results show a significant dependence of surviving defects on PKA energies, highlighting a critical range that exhibits a shift in cascade morphology. Furthermore, it is demonstrated that PKA energy significantly influences the formation and growth of defect clusters, with both interstitials and vacancies showing increased cluster fraction and sizes at higher PKA energies, albeit with different tendencies in their formation and aggregation behaviors. Morphological analysis emphasizes the role of subcascades and provides further insights into the mechanisms of defect evolution behind high-energy radiation damage. Our extensive study across a broad range of PKA energies provides essential insights into the understanding of high-energy radiation damage in hcp-Ti.\",\"PeriodicalId\":18648,\"journal\":{\"name\":\"Modelling and Simulation in Materials Science and Engineering\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-09-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Modelling and Simulation in Materials Science and Engineering\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1088/1361-651x/ad747d\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Modelling and Simulation in Materials Science and Engineering","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1088/1361-651x/ad747d","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects
Titanium and its alloys are widely used as structural materials under extreme conditions due to their exceptional specific strength. However, comprehensive studies on their high-energy radiation damage remain limited. Considering electronic effects, molecular dynamics simulations were performed to explore high-energy radiation damage in hcp-titanium (hcp-Ti), focusing on displacement cascades induced by primary knock-on atoms (PKAs) with energies ranging from 1 to 40 keV. This study investigates the generation and evolution of point defects resulting from collisional cascades, particularly examining the influence of PKA energy. Additionally, the distribution and morphology of clustering defects from these events were quantitatively investigated and qualitatively visualized. The results show a significant dependence of surviving defects on PKA energies, highlighting a critical range that exhibits a shift in cascade morphology. Furthermore, it is demonstrated that PKA energy significantly influences the formation and growth of defect clusters, with both interstitials and vacancies showing increased cluster fraction and sizes at higher PKA energies, albeit with different tendencies in their formation and aggregation behaviors. Morphological analysis emphasizes the role of subcascades and provides further insights into the mechanisms of defect evolution behind high-energy radiation damage. Our extensive study across a broad range of PKA energies provides essential insights into the understanding of high-energy radiation damage in hcp-Ti.
期刊介绍:
Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation.
Subject coverage:
Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.