Viscosities of liquid CdTe near melting point from ab initio molecular-dynamics calculations

被引:15
|
作者
Ko, E [1 ]
Alemany, MMG [1 ]
Chelikowsky, JR [1 ]
机构
[1] Univ Minnesota, Minnesota Supercomp Inst, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 02期
关键词
D O I
10.1063/1.1759612
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recent experimental results for the viscosity of liquid CdTe exhibit disparate behavior as a function of temperature. While some measurements show the expected Arrhenius-type behavior, other measurements show an anomalous temperature dependence indicating an increase in viscosity with increasing temperature. We present ab initio molecular-dynamics simulations of liquid cadmium telluride near its melting point and use the Stokes-Einstein relation to extract values of the viscosity constant. We find no anomalous behavior; the viscosity decreases monotonically with temperature and is consistent with an Arrhenius like behavior. Although calculated values are slightly smaller than those measured, the predicted activation energy agrees well with experiment. (C) 2004 American Institute of Physics.
引用
收藏
页码:942 / 945
页数:4
相关论文
共 50 条
  • [11] Ab initio molecular-dynamics study of liquid GeSe2
    Cobb, M
    Drabold, DA
    PHYSICAL REVIEW B, 1997, 56 (06): : 3054 - 3065
  • [12] Ab initio molecular-dynamics study of the structural and transport properties of liquid germanium
    Kulkarni, RV
    Aulbur, WG
    Stroud, D
    PHYSICAL REVIEW B, 1997, 55 (11) : 6896 - 6903
  • [13] Structural and electronic properties of liquid carbon:: ab initio molecular-dynamics simulation
    Harada, A.
    Shimojo, F.
    Hoshino, K.
    13TH INTERNATIONAL CONFERENCE ON LIQUID AND AMORPHOUS METALS, 2008, 98
  • [14] Ab initio molecular-dynamics study of liquid alkali-tellurium mixtures
    Shimojo, F
    Hoshino, K
    Zempo, Y
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 1999, 250 : 547 - 551
  • [16] Ab initio molecular-dynamics simulation of liquid Ga-Ge alloys
    Kulkarni, RV
    Stroud, D
    PHYSICAL REVIEW B, 1998, 57 (17) : 10476 - 10481
  • [17] Ab initio molecular-dynamics study of liquid alkali-tellurium mixtures
    Shimojo, Fuyuki
    Hoshino, Kozo
    Zempo, Y.
    Journal of Non-Crystalline Solids, 1999, 250
  • [18] Dynamical properties of liquid phosphorus studied by ab initio molecular-dynamics simulations
    Senda, Yasuhiro
    Shimojo, Fuyuki
    Hoshino, Kozo
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2007, 353 (32-40) : 3488 - 3491
  • [19] Molecular-dynamics study of liquid nickel above and below the melting point
    Jakse, N
    Pasturel, A
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (24):
  • [20] Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis
    Lepeshkin, S. V.
    Magnitskaya, M. V.
    Matsko, N. L.
    Maksimov, E. G.
    JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2012, 115 (01) : 105 - 111