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.
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页码:942 / 945
页数:4
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