{"title":"Size effects on dislocation starvation in Cu nanopillars: a molecular dynamic simulations study","authors":"G. Sainath, Vani Shankar, A. Nagesha","doi":"10.1080/08927022.2023.2262045","DOIUrl":null,"url":null,"abstract":"ABSTRACTSize plays an important role on the deformation mechanism of nanopillars. With decreasing size, many FCC nanopillars exhibit dislocation starvation which is responsible for their high strength. However, many details about the dislocation starvation like how often it occurs, and how much is its contribution to the total plastic strain, are still elusive. Similarly, the size below which the dislocation starvation occurs is not clearly established. In this context, atomistic simulations have been performed on the compression of <110> Cu nanopillars with size (d) ranging from 5 to 21.5 nm. Molecular dynamics (MD) simulation results indicate that the nanopillars deform by the slip of extended dislocations and exhibit dislocation starvation mainly at small sizes (<20 nm). The frequency of the occurrence of dislocation starvation is highest in small-sized nanowires and it decreases with increasing size. Above the size of 20 nm, no dislocation starvation has been observed. Furthermore, we define the dislocation starvation strain and based on this, it has been shown that the contribution of the dislocation starvation to the total plastic strain decreases from 70% in small-sized nanopillars to below 5% in large-sized pillars. The present results suggest that dislocation starvation is a dominant phenomenon in small-sized nanopillars.KEYWORDS: Nanopillarssize effectsdislocation starvationatomistic simulations Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe data that support the findings in this paper are available from the corresponding author on request.","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"61 1","pages":"0"},"PeriodicalIF":1.9000,"publicationDate":"2023-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Simulation","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/08927022.2023.2262045","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
ABSTRACTSize plays an important role on the deformation mechanism of nanopillars. With decreasing size, many FCC nanopillars exhibit dislocation starvation which is responsible for their high strength. However, many details about the dislocation starvation like how often it occurs, and how much is its contribution to the total plastic strain, are still elusive. Similarly, the size below which the dislocation starvation occurs is not clearly established. In this context, atomistic simulations have been performed on the compression of <110> Cu nanopillars with size (d) ranging from 5 to 21.5 nm. Molecular dynamics (MD) simulation results indicate that the nanopillars deform by the slip of extended dislocations and exhibit dislocation starvation mainly at small sizes (<20 nm). The frequency of the occurrence of dislocation starvation is highest in small-sized nanowires and it decreases with increasing size. Above the size of 20 nm, no dislocation starvation has been observed. Furthermore, we define the dislocation starvation strain and based on this, it has been shown that the contribution of the dislocation starvation to the total plastic strain decreases from 70% in small-sized nanopillars to below 5% in large-sized pillars. The present results suggest that dislocation starvation is a dominant phenomenon in small-sized nanopillars.KEYWORDS: Nanopillarssize effectsdislocation starvationatomistic simulations Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe data that support the findings in this paper are available from the corresponding author on request.
期刊介绍:
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.