First-principles study of the mechanical properties of ScAl microalloyed by 4d-transition metals

被引：1
作者：
Huang, Shuo [1 ]
Zhang, Chuanhui [1 ]
Li, Ruizi [1 ]
Sun, Jing [1 ]
Shen, Jiang [1 ]
机构：
[1] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China
来源：
MATERIAL SCIENCE AND ADVANCED TECHNOLOGIES IN MANUFACTURING | 2014年 / 852卷
关键词：
First-principles calculations; Elastic properties; ScAl-based alloys; THERMODYNAMIC PROPERTIES; ELECTRONIC-STRUCTURE; ELASTIC PROPERTIES; INTERMETALLICS; ALLOYS; ENERGY; AIRE; GAS;
D O I：
10.4028/www.scientific.net/AMR.852.198
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural and elastic properties of B2 ScAl doped with Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd elements are studied by using first-principles calculations. The calculated elastic coefficients of pure ScAl are consistent with other theoretical results. The results of elastic constants indicate that all the ScAl-based alloys discussed are mechanically stable. The bulk modulus B, shear modulus G, Young's modulus Y, Pugh ratio B/G and Cauchy pressure (C-12-C-44) are investigated. It is found that the addition of Ru that prefers Al site in ScAl can increase the stiffness of ScAl and improve its ductility.
引用
收藏
页码：198 / 202
页数：5
相关论文
共 50 条
  • [41] First-Principles Study on the Mechanical Properties and Electronic Structure of Nonstoichiometric TiC(1-x)Nx
    Dong, Dingqian
    Xiong, Xiao
    He, Fengyuan
    Xiong, Huiwen
    Zhang, Li
    JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 2024,
  • [42] First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems
    Liu, Mingfeng
    Wang, Lei
    Wang, Jiantao
    Zhu, Heyu
    Ma, Hui
    Wei, Yan
    Zhang, Aimin
    Chen, Li
    Liu, Peitao
    Chen, Xing-Qiu
    CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 78
  • [43] First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases
    Wang, Xiaoming
    Ma, He
    Zhang, Xudong
    Chen, Lijia
    Wu, Hao
    CHEMICAL PHYSICS LETTERS, 2023, 833
  • [44] First-principles study of structural stability, dynamical and mechanical properties of Li2FeSiO4 polymorphs
    Vajeeston, P.
    Fjellvag, H.
    RSC ADVANCES, 2017, 7 (27): : 16843 - 16853
  • [45] Electronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study
    Vu, Tuan V.
    Lavrentyev, A. A.
    Gabrelian, B. V.
    Pham, Khang D.
    Nguyen, Chuong V.
    Tran, Khanh C.
    Luong, Hai L.
    Batouche, M.
    Parasyuk, O. V.
    Khyzhun, O. Y.
    JOURNAL OF ELECTRONIC MATERIALS, 2019, 48 (01) : 705 - 715
  • [46] Structural, Elastic, Mechanical and Electronic Properties of NbW-Based Intermetallic Compounds: First-Principles Calculations
    Zhu, Sheng-Hai
    Qin, Han
    Liu, Fu-Sheng
    Tang, Bin
    Liu, Qi-Jun
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2019, 256 (08):
  • [47] Magnetocrystalline anisotropy of 4d/5d transition metals on a Co(0001) surface: A first-principles study
    Taivansaikhan, P.
    Odkhuu, D.
    Rhim, S. H.
    Hong, S. C.
    JOURNAL OF APPLIED PHYSICS, 2015, 117 (17)
  • [48] Newly found phase transition and mechanical stability of AuAl2: A first-principles study
    Cui, Shouxin
    Wei, Dong-Qing
    Zhang, Qingming
    Gong, Zizheng
    Hu, Haiquan
    JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 574 : 486 - 489
  • [49] Mechanical and thermodynamic properties of ?-TiAl using first-principles calculations
    Alam, Mahfooz
    Gandi, Appala Naidu
    MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2023, 31 (08)
  • [50] Mechanical Properties and Electronic Structure of N and Ta Doped TiC: A First-Principles Study
    马世卿
    刘颖
    叶金文
    王斌
    Communications in Theoretical Physics, 2014, 62 (12) : 895 - 902
12345