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author:

Qian, Cheng (Qian, Cheng.) [1] | Chen, Xingyu (Chen, Xingyu.) [2] | Su, Longju (Su, Longju.) [3] | Zhang, Xiaoqiong (Zhang, Xiaoqiong.) [4] | Chen, Rong (Chen, Rong.) [5] | Wen, Jiansen (Wen, Jiansen.) [6] | Wu, Bo (Wu, Bo.) [7] (Scholars:吴波)

Indexed by:

EI Scopus SCIE

Abstract:

High-entropy nitrides (HENs) have been extensively studied for their exceptional mechanical properties, making them promising candidates for surface modification in machining tools and aerospace materials. However, the mechanisms by which nitrogen content influences the structure and mechanical properties of HENs remain unclear. This study constructed a theoretical model for ordered FCC_(AlCrMoTiV)1-XNX HENs based on the site occupying fractions (SOFs) of metal atoms and the preferred occupying distribution (POD) of nitrogen atoms. Using density functional theory, we investigated the microscopic structure and mechanical properties of these nitrides. The results show that the nitrogen content significantly affects the lattice distortion of HENs and the strength of chemical bonding, thereby altering their mechanical properties. At the ground state, the lattice distortion reaches a minimal value when the nitrogen content is 46.67 %, and the Young's modulus E, and hardness H are 361.06, and 22.58 GPa, respectively. In addition, we further predicted the temperature- dependent lattice distortion and mechanical properties of FCC_(AlCrMoTiV)1-XNX HENs. When nitriding reaches saturation, lattice distortion is most strongly influenced by temperature. The HEN with 41.82 % nitrogen content exhibits the most outstanding mechanical properties. Even when the temperature rises to 1273 K, it maintains a hardness of 17.38 GPa and retains its ductility.

Keyword:

Ab initio molecular dynamics (AIMD) High-entropy nitrides (HENs) Lattice distortion Mechanical properties Nitrogen content Site preference

Community:

  • [ 1 ] [Qian, Cheng]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 2 ] [Chen, Xingyu]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 3 ] [Su, Longju]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 4 ] [Zhang, Xiaoqiong]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 5 ] [Chen, Rong]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 6 ] [Wen, Jiansen]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 7 ] [Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 8 ] [Qian, Cheng]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China
  • [ 9 ] [Chen, Xingyu]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China
  • [ 10 ] [Su, Longju]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China
  • [ 11 ] [Zhang, Xiaoqiong]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China
  • [ 12 ] [Chen, Rong]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China
  • [ 13 ] [Wen, Jiansen]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China
  • [ 14 ] [Wu, Bo]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China
  • [ 15 ] [Wu, Bo]Fuzhou Univ, Sch Adv Mfg, Mat Design & Manufacture Simulat Facil, Fuzhou 362200, Jinjiang, Peoples R China

Reprint 's Address:

  • 闻健森 吴波

    [Wen, Jiansen]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China;;[Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China;;[Wen, Jiansen]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China;;[Wu, Bo]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350100, Peoples R China;;[Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Key Lab Ecomat Adv Technol, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China

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Source :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

Year: 2025

Volume: 251

3 . 1 0 0

JCR@2023

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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