D. Chatain , V. Radmilovic , P. Wynblatt , U. Dahmen
{"title":"异质外延界面中的微倒角作用","authors":"D. Chatain , V. Radmilovic , P. Wynblatt , U. Dahmen","doi":"10.1016/j.actamat.2024.120155","DOIUrl":null,"url":null,"abstract":"<div><p>We investigate the effects of microfaceting on the orientation and interface structure of fcc films on fcc substrates by molecular dynamics simulations and atomic resolution electron microscopy. For (110) substrates, the simulations reveal a misorientation between film and substrate lattices that undergoes a sudden change when interfacial facets approach the “magic size”, where a lattice dislocation minimizes the strain energy by compensating the misfit between film and substrate. For a large misfit, the angle of misorientation varies between zero and several degrees, depending on the size and sequence of microfacets. Experimental observations of interfaces in Ag/Ni near the Ni(110) orientation uncover the presence of magic-size {111} facets and show how microfaceting controls the partitioning of misfit dislocations. For facets smaller than the magic size, misfit may be compensated by partial rather than perfect dislocations. In vicinal {hhl} interfaces, made of {111} terraces separated by single-layer steps, a partial dislocation per terrace leads to film growth in the heterotwin orientation. This concept explains a range of previous results on interface structures in a variety of heteroepitaxial systems.</p></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":null,"pages":null},"PeriodicalIF":8.3000,"publicationDate":"2024-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The role of microfaceting in heteroepitaxial interfaces\",\"authors\":\"D. Chatain , V. Radmilovic , P. Wynblatt , U. Dahmen\",\"doi\":\"10.1016/j.actamat.2024.120155\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We investigate the effects of microfaceting on the orientation and interface structure of fcc films on fcc substrates by molecular dynamics simulations and atomic resolution electron microscopy. For (110) substrates, the simulations reveal a misorientation between film and substrate lattices that undergoes a sudden change when interfacial facets approach the “magic size”, where a lattice dislocation minimizes the strain energy by compensating the misfit between film and substrate. For a large misfit, the angle of misorientation varies between zero and several degrees, depending on the size and sequence of microfacets. Experimental observations of interfaces in Ag/Ni near the Ni(110) orientation uncover the presence of magic-size {111} facets and show how microfaceting controls the partitioning of misfit dislocations. For facets smaller than the magic size, misfit may be compensated by partial rather than perfect dislocations. In vicinal {hhl} interfaces, made of {111} terraces separated by single-layer steps, a partial dislocation per terrace leads to film growth in the heterotwin orientation. This concept explains a range of previous results on interface structures in a variety of heteroepitaxial systems.</p></div>\",\"PeriodicalId\":238,\"journal\":{\"name\":\"Acta Materialia\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":8.3000,\"publicationDate\":\"2024-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Materialia\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1359645424005068\",\"RegionNum\":1,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Materialia","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1359645424005068","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
The role of microfaceting in heteroepitaxial interfaces
We investigate the effects of microfaceting on the orientation and interface structure of fcc films on fcc substrates by molecular dynamics simulations and atomic resolution electron microscopy. For (110) substrates, the simulations reveal a misorientation between film and substrate lattices that undergoes a sudden change when interfacial facets approach the “magic size”, where a lattice dislocation minimizes the strain energy by compensating the misfit between film and substrate. For a large misfit, the angle of misorientation varies between zero and several degrees, depending on the size and sequence of microfacets. Experimental observations of interfaces in Ag/Ni near the Ni(110) orientation uncover the presence of magic-size {111} facets and show how microfaceting controls the partitioning of misfit dislocations. For facets smaller than the magic size, misfit may be compensated by partial rather than perfect dislocations. In vicinal {hhl} interfaces, made of {111} terraces separated by single-layer steps, a partial dislocation per terrace leads to film growth in the heterotwin orientation. This concept explains a range of previous results on interface structures in a variety of heteroepitaxial systems.
期刊介绍:
Acta Materialia serves as a platform for publishing full-length, original papers and commissioned overviews that contribute to a profound understanding of the correlation between the processing, structure, and properties of inorganic materials. The journal seeks papers with high impact potential or those that significantly propel the field forward. The scope includes the atomic and molecular arrangements, chemical and electronic structures, and microstructure of materials, focusing on their mechanical or functional behavior across all length scales, including nanostructures.