Afnan Mostafa, Linh Vu, Zheming Guo, Ali K. Shargh, Aditya Dey, Hesam Askari, Niaz Abdolrahim
{"title":"钼纳米线中的相变辅助孪晶","authors":"Afnan Mostafa, Linh Vu, Zheming Guo, Ali K. Shargh, Aditya Dey, Hesam Askari, Niaz Abdolrahim","doi":"10.1016/j.commatsci.2024.113273","DOIUrl":null,"url":null,"abstract":"Systematic molecular dynamics simulations were conducted to investigate deformation mechanisms in molybdenum (Mo) nanowires (NWs) under uniaxial tensile and compressive loading, and their correlations with bulk materials containing crack tips. Our study revealed striking, orientation-dependent phase transformation and slip/twinning mechanisms. Specifically, -loaded structures exhibited a unique bcc-fcc-bcc phase transition with twin boundary formation, while -loaded structures showed phase transformation under compression but not tension. -loaded structures displayed no phase transformation-assisted twinning, deforming solely by slip. Bulk structures with cracks exhibited similar behavior, underscoring the high stresses needed to activate phase transformations. Density Functional Theory (DFT) calculations confirmed the metastability of the fcc phase, critical for twin formation and bcc phase reorientation. These findings highlight the potential for designing stronger, more ductile Mo-based nanomaterials, opening new avenues for advanced applications in nanotechnology and materials science.","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Phase-transformation assisted twinning in Molybdenum nanowires\",\"authors\":\"Afnan Mostafa, Linh Vu, Zheming Guo, Ali K. Shargh, Aditya Dey, Hesam Askari, Niaz Abdolrahim\",\"doi\":\"10.1016/j.commatsci.2024.113273\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Systematic molecular dynamics simulations were conducted to investigate deformation mechanisms in molybdenum (Mo) nanowires (NWs) under uniaxial tensile and compressive loading, and their correlations with bulk materials containing crack tips. Our study revealed striking, orientation-dependent phase transformation and slip/twinning mechanisms. Specifically, -loaded structures exhibited a unique bcc-fcc-bcc phase transition with twin boundary formation, while -loaded structures showed phase transformation under compression but not tension. -loaded structures displayed no phase transformation-assisted twinning, deforming solely by slip. Bulk structures with cracks exhibited similar behavior, underscoring the high stresses needed to activate phase transformations. Density Functional Theory (DFT) calculations confirmed the metastability of the fcc phase, critical for twin formation and bcc phase reorientation. These findings highlight the potential for designing stronger, more ductile Mo-based nanomaterials, opening new avenues for advanced applications in nanotechnology and materials science.\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-08-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1016/j.commatsci.2024.113273\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1016/j.commatsci.2024.113273","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Phase-transformation assisted twinning in Molybdenum nanowires
Systematic molecular dynamics simulations were conducted to investigate deformation mechanisms in molybdenum (Mo) nanowires (NWs) under uniaxial tensile and compressive loading, and their correlations with bulk materials containing crack tips. Our study revealed striking, orientation-dependent phase transformation and slip/twinning mechanisms. Specifically, -loaded structures exhibited a unique bcc-fcc-bcc phase transition with twin boundary formation, while -loaded structures showed phase transformation under compression but not tension. -loaded structures displayed no phase transformation-assisted twinning, deforming solely by slip. Bulk structures with cracks exhibited similar behavior, underscoring the high stresses needed to activate phase transformations. Density Functional Theory (DFT) calculations confirmed the metastability of the fcc phase, critical for twin formation and bcc phase reorientation. These findings highlight the potential for designing stronger, more ductile Mo-based nanomaterials, opening new avenues for advanced applications in nanotechnology and materials science.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.