Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3:: An ab initio study

被引：109
|
作者：
Wang, Jiemin [1 ,2 ]
Wang, Jingyang [1 ,3 ]
Zhou, Yanchun [1 ]
Hu, Chunfeng [1 ,2 ]
机构：
[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
[3] Chinese Acad Sci, Inst Met Res, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源：
ACTA MATERIALIA | 2008年 / 56卷 / 07期
基金：
中国国家自然科学基金;
关键词：
ceramics; elastic behavior; quasi-ductility; first-principles calculation;
D O I：
10.1016/j.actamat.2007.12.003
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this paper we calculated the phase stability, electronic structure and mechanical properties of Nb4AlC3 by means of a first-principles pseudopotential total energy method. Based on thermodynamical calculations of the two possible crystal structures of Nb4AlC3, alpha-type Nb4AlC3 is confirmed to be the preferred equilibrium phase at ambient conditions. The chemical bonding displays layered characteristics that have commonly been reported for MAX ceramics. The equation of state and compressibility of alpha-Nb4AlC3 were investigated. The material exhibits anisotropic elasticity under hydrostatic pressure: it is more compressible along the c direction than along the a and b directions. The second-order elastic coefficients, bulk modulus, shear modulus and Young's moduli were reported and compared with those of Nb2AlC. Since the salt-rock-type Nb-C slab is thicker in Nb4AlC3 than that in Nb2AlC, the former material shows higher elastic stiffness than the latter one; at the same time, Nb4AlC3 may display quasi-ductility, which has been well documented for MAX ceramics. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：1511 / 1518
页数：8
相关论文
共 50 条
  • [41] ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF Si3P4 AND Ge3P4: AN AB INITIO STUDY
    Khan, Gobinda Gopal
    Clark, S. J.
    Bandyopadhyay, N. R.
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2010, 24 (28): : 5487 - 5494
  • [42] Phase stability, elastic and electronic properties of Cr2TiAlC2: A new ordered layered ternary carbide
    Zhang, Xudong
    Wang, Feng
    Li, Zhijie
    Jiang, Wei
    MATERIALS LETTERS, 2016, 185 : 389 - 391
  • [43] Ab-initio electronic structure calculations and properties of [SixSn1-x]3N4 ternary nitrides
    Pavloudis, Th.
    Zervos, M.
    Komninou, Ph.
    Kioseoglou, J.
    THIN SOLID FILMS, 2016, 613 : 43 - 47
  • [44] The stability of irradiation-induced defects in Zr3AlC2, Nb4AlC3 and (Zr0.5,Ti0.5)3AlC2 MAX phase-based ceramics
    Bowden, D.
    Ward, J.
    Middleburgh, S.
    Shubeita, S. de Moraes
    Zapata-Solvas, E.
    Lapauw, T.
    Vleugels, J.
    Lambrinou, K.
    Lee, W. E.
    Preuss, M.
    Frankel, P.
    ACTA MATERIALIA, 2020, 183 : 24 - 35
  • [45] Ab initio investigations of electronic structure, mechanical properties, phonon stability, and thermodynamics of the Mg-Er system
    Wang, Xiao-Feng
    Yang, Jin-Wen
    VACUUM, 2022, 199
  • [46] Structural stabilities, electronic structure, optical and elastic properties of ternary Fe2SiO4 spinel: An ab initio study
    Chiromawa, Idris Muhammad
    Shaari, Amiruddin
    Razali, Razif
    Taura, Lawan Sani
    Lawal, Abdullahi
    MATERIALS TODAY COMMUNICATIONS, 2020, 25 (25):
  • [47] Electronic, mechanical, phase transition, and thermo-physical properties of TMC (TM = V, Nb, and Ta): high pressure ab initio study
    Chauhan, Mamta
    Gupta, Dinesh C.
    PHASE TRANSITIONS, 2015, 88 (12) : 1193 - 1212
  • [48] Low temperature thermal expansion, high temperature electrical conductivity, and mechanical properties of Nb4AlC3 ceramic synthesized by spark plasma sintering
    Hu, Chunfeng
    Sakka, Yoshio
    Tanaka, Hidehiko
    Nishimura, Toshiyuki
    Grasso, Salvatore
    JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 487 (1-2) : 675 - 681
  • [49] Pressure effect on the structural and elastic properties of ternary compounds M2AlC (M = Ti, V, Nb, and Ta); ab initio study
    Medkour, Y.
    Roumili, A.
    Maouche, D.
    EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 2008, 44 (02): : 125 - 129
  • [50] Electronic structure and thermodynamic stability of double-layered SrTiO3(001) surfaces:: Ab initio simulations
    Heifets, Eugene
    Piskunov, Sergei
    Kotomin, Eugene A.
    Zhukovskii, Yuri F.
    Ellis, Donald E.
    PHYSICAL REVIEW B, 2007, 75 (11)
12345