[1] |
Buban J P, Matsunaga K, Chen J, et al. Grain boundary strengthening in alumina by rare earth impurities[J]. Science, 2006,311(5758):212-215.
pmid: 16410521
|
[2] |
Nakagawa T, Sakaguchi I, Shibata N, et al. Yttrium doping effect on oxygen grain boundary diffusion in $\alpha $-Al$_{2}$O$_{3}$[J]. Acta Materialia, 2007,55(19):6627-6633.
doi: 10.1016/j.actamat.2007.08.016
|
[3] |
赵介南, 张宁, 周彬彬, 等. Al$_{2}$O$_{3}$ 基陶瓷材料的增韧研究进展[J]. 硅酸盐通报, 2016,35(9):2866-2871.
|
[4] |
Lagerlof K D, Grimes R. The defect chemistry of sapphire ($\alpha $-Al$_{2}$O$_{3}$)[J]. Acta Materialia, 1998,46(16):5689-5700.
doi: 10.1016/S1359-6454(98)00256-0
|
[5] |
Matsunaga K, Tanaka T, Yamamoto T, et al. First-principles calculations of intrinsic defects in Al$_{2}$O$_{3}$[J]. Physical Review B, 2003,68(8):085110.
doi: 10.1103/PhysRevB.68.085110
|
[6] |
Aschauer U, Bowen P, Parker S C. Oxygen vacancy diffusion in alumina: new atomistic simulation methods applied to an old problem[J]. Acta Materialia, 2009,57(16):4765-4772.
doi: 10.1016/j.actamat.2009.06.061
|
[7] |
Lei Y, Gong Y, Duan Z, et al. Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina[J]. Physical Review B, 2013,87(21):214105.
doi: 10.1103/PhysRevB.87.214105
|
[8] |
Tewari A, Aschauer U, Bowen P. Atomistic modeling of effect of Mg on oxygen vacancy diffusion in $\alpha $-alumina[J]. Journal of the American Ceramic Society, 2014,97(8):2596-2601.
doi: 10.1111/jace.13008
|
[9] |
Reed D J, Wuensch B J. Ion-probe measurement of oxygen self-diffusion insingle-crystal Al$_{2}$O$_{3}$[J]. Journal of the American Ceramic Society, 1980,63(1/2):88-92.
doi: 10.1111/jace.1980.63.issue-1-2
|
[10] |
Clemens D, Bongartz K, Quadakkers W, et al. Determination of lattice and grain boundary diffusion coefficients in protective alumina scales on high temperature alloys using SEM, TEM and SIMS[J]. Fresenius Journal of Analytical Chemistry, 1995,353(3/4):267-270.
doi: 10.1007/BF00322050
|
[11] |
Prot D, Monty C. Self-diffusion in $\alpha $-Al$_{2}$O$_{3}$.Ⅱ. oxygen diffusion in 'undoped' single crystals[J]. Philosophical Magazine A, 1996,73(4):899-917.
doi: 10.1080/01418619608243695
|
[12] |
Nakagawa T, Nakamura A, Sakaguchi I, et al. Oxygen pipe diffusion in sapphire basal dislocation[J]. Journal of the Ceramic Society of Japan, 2006,114(1335):1013-1017.
doi: 10.2109/jcersj.114.1013
|
[13] |
Heuer A. Oxygen and aluminum diffusion in $\alpha $-Al$_{2}$O$_{3}$: how much do we really understand?[J]. Journal of the European Ceramic Society, 2008,28(7):1495-1507.
doi: 10.1016/j.jeurceramsoc.2007.12.020
|
[14] |
Altay A, Gulgun M. Microstructural eVolution of calcium-doped $\alpha $-alumina[J]. Journal of the American Ceramic Society, 2003,86(4):623-629.
doi: 10.1111/jace.2003.86.issue-4
|
[15] |
Jung J, Baik S. Abnormal grain growth of alumina: CaO effect[J]. Journal of the American Ceramic Society, 2003,86(4):644-649.
doi: 10.1111/jace.2003.86.issue-4
|
[16] |
Dillon S J, Harmer M P. Relating grain-boundary complexion to grain-boundary kinetics I: Calcia-doped alumina[J]. Journal of the American Ceramic Society, 2008,91(47):2304-2313.
doi: 10.1111/jace.2008.91.issue-7
|
[17] |
Akiva R, Berner A, Kaplan D. The solubility limit of CaO in $\alpha $-Alumina at 1 600 $^\circ$C[J]. Journal of the American Ceramic Society , 2013,96(10):3258-3264.
|
[18] |
Shinagawa K, Maki S, Yokota K. Phase-field simulation of plate-like grain growth during sintering of alumina[J]. Journal of the European Ceramic Society, 2014,34(12):3027-3036.
doi: 10.1016/j.jeurceramsoc.2014.04.039
|
[19] |
Fabris S, Elsasser C. First-principles analysis of cation segregation at grain boundaries in $\alpha $-Al$_{2}$O$_{3}$[J]. Acta Materialia, 2003,51(1):71-86.
doi: 10.1016/S1359-6454(02)00270-7
|
[20] |
Ogawa T, Kuwabara A, Fisher C J, et al. A density functional study of vacancy formation in grain boundaries of undoped alpha-alumina[J]. Acta Materialia, 2014,69:365-371.
doi: 10.1016/j.actamat.2014.01.059
|
[21] |
Coleman S, Spearot D. Atomistic simulation and virtual diffraction characterization of homophase and heterophase alumina interfaces[J]. Acta Materialia, 2015,82:403-413.
doi: 10.1016/j.actamat.2014.09.019
|
[22] |
Fabris S, Nufer S, Elsasser C, et al. Prismatic $\Sigma$3(10$\overline 1$0) twin boundary in $\alpha $-Al$_{2}$O$_{3}$ investigated by density functional theory and transmission electron microscopy[J]. Physical Review B, 2002,66(15):155415.
doi: 10.1103/PhysRevB.66.155415
|
[23] |
Wang F, Lai W, Li R, et al. Interactions between vacancies and prismatic $\Sigma$3 grain boundary in $\alpha $-Al$_{2}$O$_{3}$: first principles study[J]. Chinese Physics B, 2016,25(6):066804.
doi: 10.1088/1674-1056/25/6/066804
|
[24] |
Blöchl P E. Projector augmented-wave method[J]. Physical Review B, 1994,50(24):17953-17979.
doi: 10.1103/PhysRevB.50.17953
|
[25] |
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999,59(3):1758-1775.
doi: 10.1103/PhysRevB.59.1758
|
[26] |
Kresse G, Furthmulle J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Computational Materials Science, 1996,6(1):15-50.
doi: 10.1016/0927-0256(96)00008-0
|
[27] |
Perdew J P, Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy[J]. Physical Review B, 1992,45(23):13244-13249.
doi: 10.1103/PhysRevB.45.13244
|
[28] |
D'Amour H, Schiferl D, Denner W, et al. High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer[J]. Journal of Applied Physics, 1978,49(8):4411-4416.
doi: 10.1063/1.325494
|
[29] |
Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations[J]. Physical Review B, 1976,13(12):5188-5192.
doi: 10.1103/PhysRevB.13.5188
|
[30] |
Henkelman G, Uberuaga B P, Jonsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths[J]. Journal of Chemical Physics, 2000,113(22):9901-9904.
|
[31] |
Akiva R, Katsman A, Kaplan W D. Anisotropic grain boundary mobility in undoped and doped alumina[J]. Journal of the American Ceramic Society, 2014,97(5):1610-1618.
doi: 10.1111/jace.12787
|