The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model
The work of adhesion and the interface energy of NiAl/V coherent interface systems have been investigated using first-principles methods. The adhesion of the Ni-terminated interface is larger than the Al-terminated interface. The difference in charge density and the density of states show that the N...
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MDPI AG
2016-03-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/6/4/32 |
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doaj-34ac46e747a64643ac56e29423cad8422020-11-25T00:14:24ZengMDPI AGCrystals2073-43522016-03-01643210.3390/cryst6040032cryst6040032The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro ModelYaoyao Linghu0Xiaozhi Wu1Rui Wang2Weiguo Li3Qing Liu4Institute for Structure and Function, Chongqing University, Chongqing 401331, ChinaInstitute for Structure and Function, Chongqing University, Chongqing 401331, ChinaInstitute for Structure and Function, Chongqing University, Chongqing 401331, ChinaCollege of Aerospace Engineering, Chongqing University, Chongqing 400044, ChinaCollege of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaThe work of adhesion and the interface energy of NiAl/V coherent interface systems have been investigated using first-principles methods. The adhesion of the Ni-terminated interface is larger than the Al-terminated interface. The difference in charge density and the density of states show that the Ni-terminated interface is dominated by metallic bonds, and the Al-terminated interface is dominated by metallic and covalent bonds. To account for the effects of misfit dislocations on the semicoherent interfaces, the Peierls–Nabarro model combined with generalized stacking fault energy is employed to determine the interface energy. It is found that misfit dislocations can reduce the adhesion of the interface, and the reduction increases with the maximum of the restoring force.http://www.mdpi.com/2073-4352/6/4/32NiAl/VadhesionPeierls–Nabarro modelfirst-principles |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Yaoyao Linghu Xiaozhi Wu Rui Wang Weiguo Li Qing Liu |
| spellingShingle |
Yaoyao Linghu Xiaozhi Wu Rui Wang Weiguo Li Qing Liu The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model Crystals NiAl/V adhesion Peierls–Nabarro model first-principles |
| author_facet |
Yaoyao Linghu Xiaozhi Wu Rui Wang Weiguo Li Qing Liu |
| author_sort |
Yaoyao Linghu |
| title |
The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model |
| title_short |
The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model |
| title_full |
The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model |
| title_fullStr |
The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model |
| title_full_unstemmed |
The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model |
| title_sort |
adhesive properties of coherent and semicoherent nial/v interfaces within the peierls-nabarro model |
| publisher |
MDPI AG |
| series |
Crystals |
| issn |
2073-4352 |
| publishDate |
2016-03-01 |
| description |
The work of adhesion and the interface energy of NiAl/V coherent interface systems have been investigated using first-principles methods. The adhesion of the Ni-terminated interface is larger than the Al-terminated interface. The difference in charge density and the density of states show that the Ni-terminated interface is dominated by metallic bonds, and the Al-terminated interface is dominated by metallic and covalent bonds. To account for the effects of misfit dislocations on the semicoherent interfaces, the Peierls–Nabarro model combined with generalized stacking fault energy is employed to determine the interface energy. It is found that misfit dislocations can reduce the adhesion of the interface, and the reduction increases with the maximum of the restoring force. |
| topic |
NiAl/V adhesion Peierls–Nabarro model first-principles |
| url |
http://www.mdpi.com/2073-4352/6/4/32 |
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