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
  • [1] First-principles study the effect of hydrogen atoms on the generalized stacking fault energy in γ-Fe
    Li, Yaojun
    He, Yang
    Liu, Sirui
    Wang, Yuexia
    Ma, Xianfeng
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 82 : 1446 - 1454
  • [2] Generalized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation
    Cheng Wang
    Huiyuan Wang
    Tianlong Huang
    Xuena Xue
    Feng Qiu
    Qichuan Jiang
    Scientific Reports, 5
  • [3] Generalized-stacking- fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation
    Wang, Cheng
    Wang, Huiyuan
    Huang, Tianlong
    Xue, Xuena
    Qiu, Feng
    Jiang, Qichuan
    SCIENTIFIC REPORTS, 2015, 5
  • [4] Strengthening and ductilization potentials of nonmetallic solutes in magnesium: First-principles calculation of generalized stacking fault energies
    Zhang, Jing
    Liu, Guobao
    Wei, Xin
    MATERIALS LETTERS, 2015, 150 : 111 - 113
  • [5] First-principles calculations of generalized-stacking-fault-energy of Co-based alloys
    Achmad, Tria Laksana
    Fu, Wenxiang
    Chen, Hao
    Zhang, Chi
    Yang, Zhi-Gang
    COMPUTATIONAL MATERIALS SCIENCE, 2016, 121 : 86 - 96
  • [6] Generalized-stacking-fault energy and surface properties for HCP metals: A first-principles study
    Wu, Xiaozhi
    Wang, Rui
    Wang, Shaofeng
    APPLIED SURFACE SCIENCE, 2010, 256 (11) : 3409 - 3412
  • [7] Generalized stacking fault energy and dislocation behavior on prismatic plane in magnesium: a first-principles study
    Uesugi, T
    Kohyama, M
    Kohzu, M
    Higashi, K
    PRICM 4: FORTH PACIFIC RIM INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS AND PROCESSING, VOLS I AND II, 2001, : 1147 - 1150
  • [8] Generalized stacking fault energy surfaces and dislocation properties of silicon: A first-principles theoretical study
    Juan, YM
    Kaxiras, E
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1996, 74 (06): : 1367 - 1384
  • [9] Generalized stacking fault energy surfaces and dislocation properties of silicon: a first-principles theoretical study
    Juan, Y.-M.
    Kaxiras, E.
    Philosophical Magazine A: Physics of Condensed Matter, Defects and Mechanical Properties, 74 (06):
  • [10] Vacancy effect on the generalized stacking fault energy of alloyed γ-Ni system: A first-principles study
    Hu, Peng
    Zhao, Wenyue
    Sun, Zhimei
    COMPUTATIONAL MATERIALS SCIENCE, 2019, 166 : 187 - 192
12345