1ST-PRINCIPLES CALCULATION OF THE ACTIVATION-ENERGY FOR DIFFUSION IN LIQUID-SODIUM

被引：48

作者：

QIAN, GX

WEINERT, M

FERNANDO, GW

DAVENPORT, JW

机构：

[1] Department of Physics, Brookhaven National Laboratory, Upton

来源：

PHYSICAL REVIEW LETTERS | 1990年 / 64卷 / 10期

关键词：

D O I：

10.1103/PhysRevLett.64.1146

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have performed the first calculation of the activation energy for self-diffusion in a liquid metal which contains no adjustable parameters. The calculation uses the local-density-functional theory combined with the Car-Parrinello technique for molecular-dynamics simulation. The coefficient of self-diffusion agrees well with the experimental value and fits the form D=D0 i/rexp(-Ea/kBT) with Ea=0.099 eV, D0=0.84×10-3 cm2/sec, compared to the most recent experimental values of Ea=0.096 eV, D0=0.86×10-3 cm2/sec. © 1990 The American Physical Society.

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页码：1146 / 1149

页数：4

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