M. Kohyama, Vikas Sharma, Shingo Tanaka, Y. Shiihara
{"title":"Ab-initio local-energy analysis of Fe/TiC interfaces","authors":"M. Kohyama, Vikas Sharma, Shingo Tanaka, Y. Shiihara","doi":"10.23919/LTB-3D.2017.7947398","DOIUrl":null,"url":null,"abstract":"Local-energy scheme based on energy density within the PAW-GGA method has been applied to Fe(001)/TiC(001) coherent interfaces. Via Bader integration of the energy density, local energies of atomic regions are decided without the gauge dependent problem. By comparing the surface and interface supercells, we can clarify the contribution of each surface atom to the interface adhesion. The interface with Fe atoms located on C atoms shows quite different features from those of the interface with Fe atoms located on Ti atoms.","PeriodicalId":183993,"journal":{"name":"2017 5th International Workshop on Low Temperature Bonding for 3D Integration (LTB-3D)","volume":"15 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2017 5th International Workshop on Low Temperature Bonding for 3D Integration (LTB-3D)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.23919/LTB-3D.2017.7947398","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
Local-energy scheme based on energy density within the PAW-GGA method has been applied to Fe(001)/TiC(001) coherent interfaces. Via Bader integration of the energy density, local energies of atomic regions are decided without the gauge dependent problem. By comparing the surface and interface supercells, we can clarify the contribution of each surface atom to the interface adhesion. The interface with Fe atoms located on C atoms shows quite different features from those of the interface with Fe atoms located on Ti atoms.
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