Atomic structures and electronic properties of interfaces between aluminum and carbides/nitrides: A first-principles study |
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| Affiliation: | 1. College of Aerospace Engineering, Chongqing University, Chongqing 400044, China;2. State Key Laboratory of Coal Mine Disaster Dynamics and Control, Chongqing University, Chongqing 400044, China;3. Advanced Institute for Materials Research, Tohoku University, 2-1-1Katahira, Aoba-ku, Sendai 980-8577, Japan;1. Univ. Grenoble Alpes, INES, F-73375 Le Bourget du Lac, France;2. CEA, LITEN, Department of Solar Technologies, F-73375 Le Bourget du Lac, France;3. Laboratoire de Mécanique des Fluides et d’Acoustique, CNRS/Université de Lyon, Ecole Centrale de Lyon/Université Lyon 1/INSA Lyon, ECL, 36 Avenue Guy de Collongue, 69134 Ecully Cedex, France;4. INSA Euromed, Université Euro-Méditerranéenne de Fès, route de Meknes BP 51, 30000 Fez, Morocco;5. DEN/DANS/DM2S/STMF/LIEFT, CEA Saclay, 91191, Gif-sur-Yvette Cedex, France;1. Air-Nautical Research Center, Shiraz 75914, Iran;2. Young Researchers and Elite Club, Shiraz Branch, Islamic Azad University, Fars 73715-181, Iran;1. College of Aerospace Engineering, Chongqing University, Chongqing 400044, China;2. State Key Laboratory of Coal Mine Disaster Dynamics and Control, Chongqing University, Chongqing 400044, China;3. Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan;1. College of Aerospace Engineering, Chongqing University, Chongqing 400044, China;2. State Key Laboratory of Coal Mine Disaster Dynamics and Control, Chongqing University, Chongqing 400044, China;3. Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan |
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| Abstract: | 
We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN). |
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| Keywords: | First-principles calculation Metal/ceramic interface Adhesion energy Atomic structure Electronic properties |
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