MODELING SURFACE RECONSTRUCTIONS WITH GLUE HAMILTONIANS

被引:8
作者
HAMMONDS, KD
机构
[1] Department of Chemistry, University of Cambridge, Cambridge, Cambridgeshire, CB2 1EW, Lensfield Road
[2] Department of Earth Sciences, University of Cambridge, Cambridge, Cambridgeshire, CB2 3EQ, Downing Street
关键词
D O I
10.1080/00268979400100151
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
Atomistic modelling of metals using semi-empirical potentials has proved to be a useful tool for the understanding of material properties. It is therefore important to collect information about the success and limitations of potentials that are commonly used. A stringent test for 'glue' models of face-centred cubic metals is their prediction or otherwise of surface reconstructions. In this paper the stabilities of such surface reconstructions for metals modelled by certain glue potentials are determined and the results compared with previous calculations and experiment. Of the two types of model considered, one (due to Tosatti and coworkers) is more successful at predicting contractive surface reconstructions and surface energies, while the other type (due to Sutton and Chen) is found to be better at predicting microfaceting reconstructions and step roughening. The differences in behaviour between the two types of model are discussed in terms of the details of the potentials.
引用
收藏
页码:227 / 236
页数:10
相关论文
共 33 条
[1]   MODIFIED EMBEDDED-ATOM POTENTIALS FOR CUBIC MATERIALS AND IMPURITIES [J].
BASKES, MI .
PHYSICAL REVIEW B, 1992, 46 (05) :2727-2742
[2]   ORIENTATIONAL PHASE-SEPARATION FOR VICINAL SURFACES CLOSE TO THE NONMELTING PB(111) FACE [J].
BILALBEGOVIC, G ;
ERCOLESSI, F ;
TOSATTI, E .
EUROPHYSICS LETTERS, 1992, 17 (04) :333-337
[3]   RECONSTRUCTION-INDUCED SURFACE FACETING - THE CONTRASTING BEHAVIOR OF AU(111) AND PB(111) [J].
BILALBEGOVIC, G ;
ERCOLESSI, F ;
TOSATTI, E .
EUROPHYSICS LETTERS, 1992, 18 (2BIS) :163-168
[4]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[5]   MELTING AND ORIENTATIONAL EPITAXY IN ARGON AND XENON MONOLAYERS ON GRAPHITE [J].
DAMICO, KL ;
BOHR, J ;
MONCTON, DE ;
GIBBS, D .
PHYSICAL REVIEW B, 1990, 41 (07) :4368-4376
[6]   AU(100) RECONSTRUCTION IN THE GLUE MODEL [J].
ERCOLESSI, F ;
PARRINELLO, M ;
TOSATTI, E .
SURFACE SCIENCE, 1986, 177 (02) :314-328
[7]   AU (100) SURFACE RECONSTRUCTION [J].
ERCOLESSI, F ;
TOSATTI, E ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1986, 57 (06) :719-722
[8]   SIMULATION OF GOLD IN THE GLUE MODEL [J].
ERCOLESSI, F ;
PARRINELLO, M ;
TOSATTI, E .
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1988, 58 (01) :213-226
[9]   AU SURFACE RECONSTRUCTIONS IN THE GLUE MODEL [J].
ERCOLESSI, F ;
BARTOLINI, A ;
GAROFALO, M ;
PARRINELLO, M ;
TOSATTI, E .
SURFACE SCIENCE, 1987, 189 :636-640
[10]  
ERCOLESSI F, 1992, COMMUNICATION