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First-principles investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics |
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| Authors: | HU XueLan LIU Xu XU Zhou LIANG JiaChang & WANG TianMin Sino-European Institute of Aviation Engineering Civil Aviation University of China Tianjin China Pyrology Subsidiary Company Tianjin Cement Industry Design & Research Institute Tianjin College of Science |
| Institution: | HU XueLan1*,LIU Xu2,XU Zhou1,LIANG JiaChang3 & WANG TianMin4 1 Sino-European Institute of Aviation Engineering,Civil Aviation University of China,Tianjin 300300,China,2 Pyrology Subsidiary Company,Tianjin Cement Industry Design & Research Institute,Tianjin 300400,3 College of Science,4 Department of Physics,Beijing University of Aeronautics and Astronautics,Beijing 100191 |
| Abstract: | We have investigated the effects of B impurities on the structure and mechanical properties of NiAl intermetallics by using a first-principles pseudopotential total-energy method, based on the density functional theory with a generalized gradient approximation. We found that the impurity B atoms can either replace Ni atoms or Al atoms or both, depending on the surrounding environment. We demonstrated that the presence of B will cause an increase in brittleness and a decrease in the ductility of NiAl for the... |
| Keywords: | NiAl intermetallics B impurity mechanical first-principles |
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