ENERGETICS OF DIFFUSION ON THE (100)SURFACE AND (111)SURFACE OF AG, AU, AND IR FROM FIRST PRINCIPLES

被引:83
作者
BOISVERT, G
LEWIS, LJ
PUSKA, MJ
NIEMINEN, RM
机构
[1] UNIV MONTREAL, RECH PHYS & TECHNOL COUCHES MINCES GRP, MONTREAL, PQ H3C 3J7, CANADA
[2] HELSINKI UNIV TECHNOL, PHYS LAB, SF-02150 ESPOO, FINLAND
来源
PHYSICAL REVIEW B | 1995年 / 52卷 / 12期
关键词
D O I
10.1103/PhysRevB.52.9078
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
First-principles calculations using the full-potential linear-muffin-tin-orbital technique have been performed to determine the energy barriers for adatom homodiffusion on the (100) and (111) surfaces of Ag, Au, and Ir. Our results agree very well with the measured energy barriers (when available), i.e., to within 0.03 eV, thereby confirming the adequacy of the theoretical method. On the (111) surfaces, we find that the barriers for Ag and Ir have values that are close to those corresponding to the melting point of the bulk materials, and conclude that ''correlated jumps'' should be present st high temperatures on these surfaces. For Au(111), on the other hand, the barrier is about twice as large as the melting temperature, and the random-walk model should provide an accurate description of the diffusion process, just as on the (100) surfaces, where the barriers are much larger. Semiempirical models are found to reproduce the first-principles energy barriers within 0.2 eV, which, in some cases, means errors as large as 90%.
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页码:9078 / 9085
页数:8
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