{"title":"Grain growth in thin films – When the third dimension matters","authors":"Dana Zöllner , Wolfgang Pantleon","doi":"10.1016/j.commatsci.2025.114055","DOIUrl":null,"url":null,"abstract":"<div><div>The tendency for lowering Gibbs free energy drives the complex three-dimensional process of grain boundary motion. The evolution of the grain structure is governed by the interplay between the preservation of the local balance in the grain boundary network with respect to, for example, dihedral angles along triple lines, and the overall volume conservation. Grain growth has traditionally been studied primarily in two dimensions. Experimental analyses of two-dimensional sections have been conducted, and corresponding numerical simulations in two dimensions have been performed. Such two-dimensional simulations have persisted for thin films up until recently. We demonstrate that the three-dimensional grain boundary motion in thin films cannot be modeled by two-dimensional considerations. In order to achieve that goal, we discuss the evolution of a three-dimensional grain structure in a highly textured thin film with one particularly large grain added. The migration of its boundary depends strongly on both, the location of the particular grain and the morphology of the matrix grains. Such a dependence can indeed only be captured in three dimensions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114055"},"PeriodicalIF":3.3000,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025625003982","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}
引用次数: 0
Abstract
The tendency for lowering Gibbs free energy drives the complex three-dimensional process of grain boundary motion. The evolution of the grain structure is governed by the interplay between the preservation of the local balance in the grain boundary network with respect to, for example, dihedral angles along triple lines, and the overall volume conservation. Grain growth has traditionally been studied primarily in two dimensions. Experimental analyses of two-dimensional sections have been conducted, and corresponding numerical simulations in two dimensions have been performed. Such two-dimensional simulations have persisted for thin films up until recently. We demonstrate that the three-dimensional grain boundary motion in thin films cannot be modeled by two-dimensional considerations. In order to achieve that goal, we discuss the evolution of a three-dimensional grain structure in a highly textured thin film with one particularly large grain added. The migration of its boundary depends strongly on both, the location of the particular grain and the morphology of the matrix grains. Such a dependence can indeed only be captured in three dimensions.
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.