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
  • [41] Effects of semicore electrons on the structure of liquid rubidium: an ab initio molecular-dynamics simulation
    Shimojo, F
    Hoshino, K
    Zempo, Y
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1998, 67 (10) : 3471 - 3476
  • [42] Ab initio molecular-dynamics simulation of liquid AsxSe1-x alloys
    Zhu, X. F.
    Chen, L. F.
    PHYSICA B-CONDENSED MATTER, 2008, 403 (18) : 3302 - 3306
  • [43] Structure and energetics of Ni from ab initio molecular dynamics calculations
    Zhang, H.
    Shang, S. L.
    Wang, W. Y.
    Wang, Y.
    Hui, X. D.
    Chen, L. Q.
    Liu, Z. K.
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 89 : 242 - 246
  • [44] Entropy of Liquid Water from Ab Initio Molecular Dynamics
    Zhang, Cui
    Spanu, Leonardo
    Galli, Giulia
    JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (48): : 14190 - 14195
  • [45] Ab initio molecular dynamics simulation of liquid CdTe and GaAs: Semiconducting versus metallic behavior
    Godlevsky, VV
    Derby, JJ
    Chelikowsky, JR
    PHYSICAL REVIEW LETTERS, 1998, 81 (22) : 4959 - 4962
  • [46] Simulation of a silica glass from combined classical and ab initio molecular-dynamics
    Benoit, M
    Ispas, S
    Jund, P
    Jullien, R
    PHYSICS OF GLASSES: STRUCTURE AND DYNAMICS, 1999, 489 : 222 - 226
  • [47] Hydrogen desorption from nanostructured graphite:: ab initio molecular-dynamics studies
    Harada, A.
    Shimojo, F.
    Hoshino, K.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (36)
  • [48] Ab initio molecular dynamics calculations to study catalysis
    Schwarz, K
    Nusterer, E
    Margl, P
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 61 (03) : 369 - 380
  • [49] MOLECULAR-DYNAMICS CALCULATIONS FOR SOLID AND LIQUID ACETYLENE
    KLEIN, ML
    MCDONALD, IR
    CHEMICAL PHYSICS LETTERS, 1981, 80 (01) : 76 - 82
  • [50] Structure of fluid Rb:: Ab initio molecular-dynamics simulations
    Shimojo, Fuyuki
    Aniya, Masaru
    Hoshino, Kozo
    Zempo, Y.
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2007, 353 (32-40) : 3492 - 3494