Fe/TiC界面的Ab-initio局域能分析

2017 5th International Workshop on Low Temperature Bonding for 3D Integration (LTB-3D) Pub Date : 2017-05-01 DOI:10.23919/LTB-3D.2017.7947398

M. Kohyama, Vikas Sharma, Shingo Tanaka, Y. Shiihara

{"title":"Fe/TiC界面的Ab-initio局域能分析","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":"{\"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}","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

摘要

将基于能量密度的局域能量方案应用于Fe(001)/TiC(001)相干界面。通过能量密度的贝德积分，确定了原子区域的局域能量，而不存在规范依赖问题。通过对表面和界面超级细胞的比较，我们可以明确每个表面原子对界面粘附的贡献。Fe原子位于C原子上的界面与Fe原子位于Ti原子上的界面表现出完全不同的特征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Ab-initio local-energy analysis of Fe/TiC interfaces

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

2017 5th International Workshop on Low Temperature Bonding for 3D Integration (LTB-3D)

自引率

0.00%

发文量