The effects of impurities on the generalized stacking fault energy of InP by first-principles calculation

被引：0
|
作者：
Wang, Chengru [1 ]
Wu, Han [2 ]
Zhu, Hong [1 ,4 ]
Sun, Yan-Ting [3 ]
Xie, Chaoying [1 ]
机构：
[1] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China
[2] ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
[3] KTH Royal Inst Technol, Sch Engn Sci, Dept Appl Phys, Roslagstullsbacken 21, S-11421 Stockholm, Sweden
[4] Shanghai Jiao Tong Univ, Univ Michigan Shanghai Jiao Tong Univ Joint Inst, Shanghai 200240, Peoples R China
来源：
MATERIALS LETTERS | 2021年 / 287卷
关键词：
Indium phosphide; Impurity; Stacking faults; First-principles calculations;
D O I：
10.1016/j.matlet.2020.129240
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This work investigates the impurity effects on the generalized stacking fault energy (GSFE) of InP via first-principles calculations. The impurity elements of group V and VI, which substitute the P sublattice preferentially, are studied here. It is found that the GSFEs of InP will decrease considerably when these impurities are incorporated in the glide plane. The charge density maps indicate that the reduction of GSFEs is predominantly attributed to the electronic effects. These results could contribute to understanding the stacking fault characteristics of III-V compounds incorporated by different impurities. (C) 2020 Elsevier B.V. All rights reserved.
引用
收藏
页数：4
相关论文
共 50 条
  • [21] First-Principles Calculations of Second-Order Elastic Constants and Generalized-Stacking-Fault Energy for GaAs
    Tong, Lumei
    Fu, Yunchang
    Zhang, Huili
    Zhang, Chun
    Zeng, Chunhua
    Proceedings of the 2016 International Conference on Mechanics, Materials and Structural Engineering (ICMMSE), 2016, 29 : 33 - 38
  • [22] Effect of Cr on the generalized stacking fault energy of impure doped Ni (111) surface: a first-principles study
    Li, Chunxia
    Dang, Suihu
    Han, Peide
    He, Xiaoyu
    Long, Xiaojiang
    EUROPEAN PHYSICAL JOURNAL B, 2020, 93 (08):
  • [23] First-principles study of the generalized stacking fault energy in Mg-3Al-3Sn alloy
    Wang, Hui-Yuan
    Zhang, Nan
    Wang, Cheng
    Jiang, Qi-Chuan
    SCRIPTA MATERIALIA, 2011, 65 (08) : 723 - 726
  • [24] Effect of Cr on the generalized stacking fault energy of impure doped Ni (111) surface: a first-principles study
    Chunxia Li
    Suihu Dang
    Peide Han
    Xiaoyu He
    Xiaojiang Long
    The European Physical Journal B, 2020, 93
  • [25] First-principles calculation of stacking fault energies in Ni2(Cr, Mo)
    Song, Jie
    Fu, Yao
    MATERIALS TODAY COMMUNICATIONS, 2023, 34
  • [26] First-Principles Study on Stacking Fault Energy of γ-Fe-Mn Alloys
    Wang, Chengjun
    Zu, Wujie
    Wang, Hao
    Wang, Yang
    METALS AND MATERIALS INTERNATIONAL, 2021, 27 (09) : 3205 - 3213
  • [27] First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni
    Li Chun-Xia
    Dang Sui-Hu
    Wang Li-Ping
    Zhang Cai-Li
    Han Pei-De
    CHINESE PHYSICS B, 2014, 23 (11)
  • [28] Effects of doping atoms on the generalized stacking-fault energies of Mg alloys from first-principles calculations
    Wang, Cheng
    Zhang, Hua-Yuan
    Wang, Hui-Yuan
    Liu, Guo-Jun
    Jiang, Qi-Chuan
    SCRIPTA MATERIALIA, 2013, 69 (06) : 445 - 448
  • [29] First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies, strength, and ductility of Ni
    李春霞
    党随虎
    王丽萍
    张彩丽
    韩培德
    Chinese Physics B, 2014, 23 (11) : 458 - 462
  • [30] First-principles calculations of generalized stacking fault energy in Mg alloys with Sn, Pb and Sn plus Pb dopings
    Zhang, Hua-Yuan
    Wang, Hui-Yuan
    Wang, Cheng
    Liu, Guo-Jun
    Jiang, Qi-Chuan
    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2013, 584 : 82 - 87
12345