Structural stability and electronic structures of (111) twin boundaries in the rock-salt MnS

被引：22
作者：
Xue, Y. B. [1 ]
Zhou, Y. T. [1 ]
Chen, D. [1 ]
Ma, X. L. [1 ]
机构：
[1] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 582卷
关键词：
Twin; Rock-salt compounds; TEM; First principles calculation; STACKING-FAULT; STRENGTH;
D O I：
10.1016/j.jallcom.2013.08.073
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：
In the work, we report a theoretical and experimental study of the {1 1 1} twin boundaries in the rock-salt MnS using aberration-corrected transmission electron microscopy (TEM) and density functional theory. The experimental TEM images are supported by first-principle calculations. In comparison with magnesium oxide, we also explained why it is comparatively more stable for twins to exist in MnS rather than in MgO, which may help us better understand the properties of different ionic compounds. (C) 2013 Elsevier B. V. All rights reserved.
引用
收藏
页码：181 / 185
页数：5
相关论文
共 28 条
  • [1] Computations of properties of twin planes in silver halide
    Baetzold, RC
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1996, 57 (05) : 627 - 634
  • [2] TWINNING OF SMALL CUBES OF AGBR
    BERRY, CR
    SKILLMAN, DC
    [J]. JOURNAL OF APPLIED PHYSICS, 1962, 33 (05) : 1900 - &
  • [3] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
    BLOCHL, PE
    JEPSEN, O
    ANDERSEN, OK
    [J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
  • [4] Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study
    Datta, A.
    Srirangarajan, A.
    Waghmare, U. V.
    Ramamurty, U.
    To, A. C.
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2011, 50 (12) : 3342 - 3345
  • [5] TWINNING IN TABULAR PHOTOGRAPHIC GRAINS
    HAMILTON, JF
    BRADY, LE
    [J]. JOURNAL OF APPLIED PHYSICS, 1958, 29 (06) : 994 - 994
  • [6] A fast and robust algorithm for Bader decomposition of charge density
    Henkelman, Graeme
    Arnaldsson, Andri
    Jonsson, Hannes
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2006, 36 (03) : 354 - 360
  • [7] Electronic structure of AgBr(111) twin boundaries
    Ikonic, Z
    Srivastava, GP
    Inkson, JC
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2001, 62 (03) : 579 - 584
  • [8] ELECTRONIC STRUCTURE OF HCP YTTERBIUM
    JEPSEN, O
    ANDERSEN, OK
    [J]. SOLID STATE COMMUNICATIONS, 1971, 9 (20) : 1763 - +
  • [9] The crystal structure of magnesium dicarbide
    Karen, P
    Kjekshus, A
    Huang, Q
    Karen, VL
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 1999, 282 (1-2) : 72 - 75
  • [10] From ultrasoft pseudopotentials to the projector augmented-wave method
    Kresse, G
    Joubert, D
    [J]. PHYSICAL REVIEW B, 1999, 59 (03): : 1758 - 1775
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