Surface energies and surface relaxation at TiSi2 competing phases

被引：13

作者：

Iannuzzi, M

Miglio, L

机构：

[1] Univ Milan, Dipartimento Sci Mat, I-20125 Milan, Italy

[2] Univ Milan, Ist Nazl Fis Mat, I-20125 Milan, Italy

来源：

SURFACE SCIENCE | 2001年 / 479卷 / 1-3期

关键词：

molecular dynamics; semi-empirical models and model calculations; surface energy; surface relaxation and reconstruction; silicides; low index single crystal surfaces; surface structure; morphology; roughness and topography;

D O I：

10.1016/S0039-6028(01)00979-7

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：

In this paper, we provide an estimate of the energy and the relaxed structure for some low index surfaces of TiSi2 phases, as obtained by molecular dynamics simulations with an original tight binding potential. Comparison of the average surface tensions for C54 and C49 competing crystal structures is also obtained by the data of spherical clusters with increasing radius. We show that the C49 form displays a lower surface energy, and that in both cases surface relaxations and reconstructions are produced by an inward motion of the surface Ti atoms. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：201 / 212

页数：12

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