Ab initio study of a Y-doped ∑31 grain boundary in alumina |
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Authors: | Jun Chen Yun Xu DongQuan Chen JingLin Zhang |
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Affiliation: | (1) Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110, USA;(2) Institute of Applied Physics and Computational Mathematics, Beijing, 100088, China;(3) Department of Mathematics and Physics, Tennessee State University, Nashville, Tennessee 37221, USA;(4) Department of Civil and Mechanical Engineering, School of Computing and Engineering, University of Missouri-Kansas City, Kansas City, Missouri 64110, USA |
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Abstract: | The atomic structures and energetics of clean and Y-doped general grain boundary (GB) ∑31/(0001) models in α-Al2O3 are studied by a series of high precision ab initio calculations. A large supercell with 700 atoms and periodic boundary conditions is adopted for undoped and Y-doped GB with different substitution sites and concentrations. It is shown that Y atoms preferably segregate to the central column of the 7-member Al ring. This is explained as more favorable bond formation for Y in this position and lower GB energy. The calculated GB formation energy for the clean and Y-doped cases is respectively 3.99 and 3.67 J/m2. On the average, the GB region in ∑31 has a slightly lower charge density than the bulk crystalline region. In addtition, the GB induces a long ranged asymmetric electrostatic potential distribution on each side of the grain boundary. |
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