Atomistic Simulation of Impurities Segregation to Free Surfaces of α-Al2O3

被引：0
作者：
Kislenko, V. A. [1 ,2 ]
Vlaskin, M. S. [1 ]
Kislenko, S. A. [1 ]
机构：
[1] Russian Acad Sci, Joint Inst High Temp, Moscow 125412, Russia
[2] Natl Res Univ, Moscow Inst Phys & Technol, Dolgoprudry 141701, Moscow Oblast, Russia
来源：
HIGH ENERGY CHEMISTRY | 2019年 / 53卷 / 03期
基金：
俄罗斯科学基金会;
关键词：
segregation; corundum; impurity; atomistic simulation; ABNORMAL GRAIN-GROWTH; ALUMINA CERAMICS; YTTRIUM; BOEHMITE; CALCIUM; OXIDE;
D O I：
10.1134/S0018143919030093
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Segregation of di- and trivalent impurities to the (00.1), (01.2) and (11.3) surfaces of -Al2O3 has been investigated using molecular mechanics simulation. In this work, the focus has been on segregation energy calculations depending on impurity size, distance to the surface, and surface coverage. It has been shown the anisotropic segregation of dopants. The segregation energy to the most stable (00.1) surface has the lowest absolute value for all investigated impurities. For trivalent impurities at the (01.2) surface the dependence of the segregation energy on surface coverage has the minimum, which corresponds to the ordered arrangement of dopants. At the (11.3) surface the multilayer segregation has been observed, whereas at the (00.1) and (01.2) surfaces the model of monolayer segregation is acceptable in most studied cases.
引用
收藏
页码：177 / 182
页数：6
相关论文
共 28 条
  • [1] Accommodation of impurities in α-Al2O3, α-Cr2O3 and α-Fe2O3
    Atkinson, KJW
    Grimes, RW
    Levy, MR
    Coull, ZL
    English, T
    [J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2003, 23 (16) : 3059 - 3070
  • [2] Bae IJ, 1997, J AM CERAM SOC, V80, P1149
  • [3] DETERMINATION OF CRITICAL CONCENTRATIONS OF SILICA AND OR CALCIA FOR ABNORMAL GRAIN-GROWTH IN ALUMINA
    BAE, SI
    BAIK, S
    [J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1993, 76 (04) : 1065 - 1067
  • [4] ANISOTROPIC CALCIUM SEGREGATION TO THE SURFACE OF AL2O3
    BAIK, S
    WHITE, CL
    [J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1987, 70 (09) : 682 - 688
  • [5] SEGREGATION OF MG TO THE (0001) SURFACE OF DOPED SAPPHIRE
    BAIK, S
    FOWLER, DE
    BLAKELY, JM
    RAJ, R
    [J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1985, 68 (05) : 281 - 286
  • [6] BENNISON SJ, 1983, J AM CERAM SOC, V66, pC90, DOI 10.1111/j.1151-2916.1983.tb10065.x
  • [7] Grain boundary strengthening in alumina by rare earth impurities
    Buban, JP
    Matsunaga, K
    Chen, J
    Shibata, N
    Ching, WY
    Yamamoto, T
    Ikuhara, Y
    [J]. SCIENCE, 2006, 311 (5758) : 212 - 215
  • [8] Role of segregating dopants on the improved creep resistance of aluminum oxide
    Cho, J
    Wang, CM
    Chan, HM
    Rickman, JM
    Harmer, MP
    [J]. ACTA MATERIALIA, 1999, 47 (15-16) : 4197 - 4207
  • [9] Cho JH, 1997, J AM CERAM SOC, V80, P1013
  • [10] Equilibrium shape of internal cavities in sapphire
    Choi, JH
    Kim, DY
    Hockey, BJ
    Wiederhorn, SM
    Handwerker, CA
    Blendell, JE
    Carter, WC
    Roosen, AR
    [J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1997, 80 (01) : 62 - 68
123