{"title":"辐照钨钼合金中局部应变对晶格缺陷动力学和间隙位错环形成的影响:分子动力学研究。","authors":"Marzoqa M Alnairi, Mosab Jaser Banisalman","doi":"10.3390/ijms251910777","DOIUrl":null,"url":null,"abstract":"<p><p>In this study, molecular dynamics (MD) simulations were used to investigate how alloying tungsten (W) with molybdenum (Mo) and local strain affect the primary defect formation and interstitial dislocation loops (IDLs) in W-Mo alloys. While the number of Frenkel pairs (FPs) in the W-Mo alloy is similar to pure W, it is half that of pure Mo. The W-20% Mo alloy, chosen for further analysis, showed minimal FP variance after collision cascades induced by primary knock-on atoms (PKAs) at 10 to 80 keV. The research examined hydrostatic strains from -1.4% to 1.6%, finding that higher strains correlated with increased FP counts and cluster formation, including IDLs. The following two types of IDLs were identified: majority ½ <111> loops as well as <100> IDLs that formed within the initial picoseconds of the simulations under higher tensile strain (1.6%) and larger PKA energies (80 keV). The strain effects also correlated with changes in threshold displacement energy (TDE), with higher FP formation under tensile strain. This study highlights the impact of strain and alloying on radiation damage, particularly in low-temperature, high-energy environments.</p>","PeriodicalId":14156,"journal":{"name":"International Journal of Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":5.6000,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11477081/pdf/","citationCount":"0","resultStr":"{\"title\":\"Local Strain Effects on Lattice Defect Dynamics and Interstitial Dislocation Loop Formation in Irradiated Tungsten-Molybdenum Alloys: A Molecular Dynamics Study.\",\"authors\":\"Marzoqa M Alnairi, Mosab Jaser Banisalman\",\"doi\":\"10.3390/ijms251910777\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>In this study, molecular dynamics (MD) simulations were used to investigate how alloying tungsten (W) with molybdenum (Mo) and local strain affect the primary defect formation and interstitial dislocation loops (IDLs) in W-Mo alloys. While the number of Frenkel pairs (FPs) in the W-Mo alloy is similar to pure W, it is half that of pure Mo. The W-20% Mo alloy, chosen for further analysis, showed minimal FP variance after collision cascades induced by primary knock-on atoms (PKAs) at 10 to 80 keV. The research examined hydrostatic strains from -1.4% to 1.6%, finding that higher strains correlated with increased FP counts and cluster formation, including IDLs. The following two types of IDLs were identified: majority ½ <111> loops as well as <100> IDLs that formed within the initial picoseconds of the simulations under higher tensile strain (1.6%) and larger PKA energies (80 keV). The strain effects also correlated with changes in threshold displacement energy (TDE), with higher FP formation under tensile strain. This study highlights the impact of strain and alloying on radiation damage, particularly in low-temperature, high-energy environments.</p>\",\"PeriodicalId\":14156,\"journal\":{\"name\":\"International Journal of Molecular Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.6000,\"publicationDate\":\"2024-10-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11477081/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Molecular Sciences\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://doi.org/10.3390/ijms251910777\",\"RegionNum\":2,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Molecular Sciences","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.3390/ijms251910777","RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
本研究采用分子动力学(MD)模拟来研究钨(W)与钼(Mo)的合金化以及局部应变如何影响 W-Mo 合金中的初级缺陷形成和间隙位错环(IDLs)。虽然 W-Mo 合金中的弗伦克尔对(FPs)数量与纯 W 相似,但却是纯 Mo 的一半。被选作进一步分析的 W-20% Mo 合金在 10 至 80 千伏的原初击穿原子(PKAs)诱导的碰撞级联后显示出最小的 FP 变异。研究对-1.4%到1.6%的静水应变进行了检验,发现较高的应变与FP计数和团簇形成(包括IDL)的增加相关。研究发现了以下两种类型的 IDL:在较高拉伸应变(1.6%)和较大 PKA 能量(80 keV)条件下,大多数 ½ 环以及在模拟的最初皮秒内形成的 IDL。应变效应还与阈值位移能(TDE)的变化相关,在拉伸应变下形成的 FP 较高。这项研究强调了应变和合金化对辐射损伤的影响,尤其是在低温、高能环境下。
Local Strain Effects on Lattice Defect Dynamics and Interstitial Dislocation Loop Formation in Irradiated Tungsten-Molybdenum Alloys: A Molecular Dynamics Study.
In this study, molecular dynamics (MD) simulations were used to investigate how alloying tungsten (W) with molybdenum (Mo) and local strain affect the primary defect formation and interstitial dislocation loops (IDLs) in W-Mo alloys. While the number of Frenkel pairs (FPs) in the W-Mo alloy is similar to pure W, it is half that of pure Mo. The W-20% Mo alloy, chosen for further analysis, showed minimal FP variance after collision cascades induced by primary knock-on atoms (PKAs) at 10 to 80 keV. The research examined hydrostatic strains from -1.4% to 1.6%, finding that higher strains correlated with increased FP counts and cluster formation, including IDLs. The following two types of IDLs were identified: majority ½ <111> loops as well as <100> IDLs that formed within the initial picoseconds of the simulations under higher tensile strain (1.6%) and larger PKA energies (80 keV). The strain effects also correlated with changes in threshold displacement energy (TDE), with higher FP formation under tensile strain. This study highlights the impact of strain and alloying on radiation damage, particularly in low-temperature, high-energy environments.
期刊介绍:
The International Journal of Molecular Sciences (ISSN 1422-0067) provides an advanced forum for chemistry, molecular physics (chemical physics and physical chemistry) and molecular biology. It publishes research articles, reviews, communications and short notes. Our aim is to encourage scientists to publish their theoretical and experimental results in as much detail as possible. Therefore, there is no restriction on the length of the papers or the number of electronics supplementary files. For articles with computational results, the full experimental details must be provided so that the results can be reproduced. Electronic files regarding the full details of the calculation and experimental procedure, if unable to be published in a normal way, can be deposited as supplementary material (including animated pictures, videos, interactive Excel sheets, software executables and others).