Ab initio study on elastic and thermodynamical properties of Ti1-xZrxC

被引：10
作者：
Ramasubramanian, S. [1 ]
Rajagoplan, M. [1 ]
Thangavel, R. [1 ]
Kumar, J. [1 ]
机构：
[1] Anna Univ, Ctr Crystal Growth, Madras 600025, Tamil Nadu, India
来源：
EUROPEAN PHYSICAL JOURNAL B | 2009年 / 69卷 / 02期
关键词：
1ST-PRINCIPLES CALCULATIONS; CONSTANTS;
D O I：
10.1140/epjb/e2009-00165-8
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Elastic and Thermodynamical properties of Ti1-xZrxC have been investigated using LAPW + lo within the density-functional theory with the generalized gradient approximation. We have studied the stability of the alloy Ti1-xZrxC as a function of Zr composition in rocksalt (B1) structure by calculating the elastic constants C-11, C-12 and C-44 using the tetragonal and trigonal distortions. Mechanical properties such as Poisson ratio, bulk, shear and Young's modulii of Ti1-xZrxC are calculated. The Debye temperature and hardness are also computed for the first time to our knowledge for Ti1-xZrxC in various compositions.
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收藏
页码：265 / 268
页数：4
相关论文
共 21 条
  • [1] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS
    BIRCH, F
    [J]. PHYSICAL REVIEW, 1947, 71 (11): : 809 - 824
  • [2] Blaha P, 2001, CALCULATING CRYSTAL, V60
  • [3] Ab initio study of elastic properties of Ir and Ir3X compounds
    Chen, KY
    Zhao, LR
    Tse, JS
    [J]. JOURNAL OF APPLIED PHYSICS, 2003, 93 (05) : 2414 - 2417
  • [4] First-principles calculations of the elastic properties of ZrC and ZrN
    Cheng, DY
    Wang, SQ
    Ye, HQ
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2004, 377 (1-2) : 221 - 224
  • [5] Ultrasonic determination of the elastic and nonlinear acoustic properties of transition-metal carbide ceramics: TiC and TaC
    Dodd, SP
    Cankurtaran, M
    James, B
    [J]. JOURNAL OF MATERIALS SCIENCE, 2003, 38 (06) : 1107 - 1115
  • [6] GUBANOV VA., 1994, Electronic Structure of Refractory Carbides and Nitrides
  • [7] Calculation of the lattice constant of solids with semilocal functionals
    Haas, Philipp
    Tran, Fabien
    Blaha, Peter
    [J]. PHYSICAL REVIEW B, 2009, 79 (08)
  • [8] MATERIAL SELECTION FOR HARD COATINGS
    HOLLECK, H
    [J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1986, 4 (06): : 2661 - 2669
  • [9] Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides -: art. no. 064515
    Isaev, EI
    Ahuja, R
    Simak, SI
    Lichtenstein, AI
    Vekilov, YK
    Johansson, B
    Abrikosov, IA
    [J]. PHYSICAL REVIEW B, 2005, 72 (06)
  • [10] JOHNSTON L, 1996, SOLID STATE PHYS STI
123