FREE-ENERGIES OF POINT-DEFECTS IN SODIUM FROM FIRST-PRINCIPLES MOLECULAR-DYNAMICS SIMULATIONS

被引：30
|
作者：
SMARGIASSI, E [1 ]
MADDEN, PA [1 ]
机构：
[1] UNIV OXFORD,PHYS CHEM LAB,OXFORD OX1 3QZ,ENGLAND
来源：
PHYSICAL REVIEW B | 1995年 / 51卷 / 01期
关键词：
D O I：
10.1103/PhysRevB.51.129
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The formation free energies of the major point defects in sodium are calculated from first-principles (or ab initio$) molecular-dynamics simulations, which allow for an accurate representation of the electron density around the defect site. Values are obtained for the vacancy, divacancy, and interstitial for a range of temperatures. The vacancy is found to have the lowest free energy of formation at all temperatures except possibly close to the melting point. Vacancies are found to experience an attractive interaction and may stay bound to each other, to form a divacancy, for a significant period of time. Contrary to previous expectations it is found that at temperatures close to the melting point the interstitial may have a significant presence. © 1995 The American Physical Society.
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收藏
页码：129 / 136
页数：8
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